Tetraniliprole_CONF237_water

Title:	Tetraniliprole_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF237_water
Cl	0.749644	-2.869591	-0.703463
F	-4.708261	2.472377	3.257879
F	-6.699558	1.830846	2.750448
F	-5.470560	0.598397	4.010113
O	1.284220	3.457515	0.148818
O	1.664012	1.893169	-3.201786
N	0.242384	0.071456	0.111910
N	2.757989	1.879785	-0.449467
N	-0.967491	-0.422509	-0.126322
N	-3.942005	0.276538	0.050472
N	1.718715	-0.008284	1.873886
N	-4.118718	1.261343	0.883106
N	-4.563839	-0.818627	0.380978
N	0.493579	-0.032574	-3.224984
N	-5.196675	-0.567169	1.476185
N	4.896788	-4.148531	-2.570555
C	0.348303	1.374929	-0.277124
C	-1.647166	0.554064	-0.689436
C	3.200954	0.651269	-0.948289
C	-0.873648	1.717913	-0.794506
C	-3.063419	0.363169	-1.107885
C	1.502562	2.300554	-0.170148
C	4.318171	0.072817	-0.327028
C	2.581155	0.027980	-2.040713
C	1.163592	-0.670537	0.880053
C	4.749854	-1.167986	-0.763341
C	3.029552	-1.217065	-2.453987
C	4.101440	-1.818990	-1.807841
C	5.052192	0.778222	0.771074
C	1.532641	0.720986	-2.862038
C	1.451578	-2.005859	0.607041
C	2.367888	-2.652189	1.419607
C	-4.909081	0.702218	1.763354
C	2.608378	-0.625612	2.638215
C	2.959840	-1.951199	2.454699
C	4.544384	-3.105461	-2.227166
C	-5.449134	1.410383	2.955678
C	-0.595917	0.479818	-4.023134
H	-1.158692	2.663894	-1.224316
H	-3.200850	-0.557991	-1.669460
H	-3.396851	1.193987	-1.725941
H	3.477326	2.549810	-0.201282
H	5.594733	-1.638931	-0.278286
H	2.572976	-1.712890	-3.299864
H	4.385635	1.182966	1.531303
H	5.750608	0.103337	1.261167
H	5.629952	1.616888	0.374323
H	2.621508	-3.687203	1.235796
H	0.400290	-0.957851	-2.836844
H	3.046498	-0.041164	3.436622
H	3.680906	-2.426143	3.103981
H	-1.399075	-0.251321	-4.014150
H	-0.295157	0.643684	-5.058557
H	-0.980986	1.417873	-3.623873

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.719350
F2	C37	1.329680
F3	C37	1.335091
F4	C37	1.331020
O5	C22	1.219824
O6	C30	1.227477
N7	N9	1.328365
N7	C25	1.410398
N7	C17	1.364408
N8	H42	1.013891
N8	C19	1.397960
N8	C22	1.353205
N9	C18	1.316340
N10	N13	1.302036
N10	C21	1.456437
N10	N12	1.301671
N11	C34	1.325441
N11	C25	1.316983
N12	C33	1.308484
N13	N15	1.289648
N14	C38	1.444504
N14	H49	1.007717
N14	C30	1.333879
N15	C33	1.332861
N16	C36	1.153299
C17	C20	1.370579
C17	C22	1.483421
C18	C20	1.401397
C18	C21	1.489064
C19	C23	1.403120
C19	C24	1.402152
C20	H39	1.077435
C21	H40	1.087561
C21	H41	1.087855
C23	C29	1.497401
C23	C26	1.384309
C24	C30	1.501404
C24	C27	1.386359
C25	C31	1.393039
C26	H43	1.082076
C26	C28	1.391124
C27	H44	1.081578
C27	C28	1.388799
C28	C36	1.423742
C29	H47	1.092968
C29	H46	1.087863
C29	H45	1.089066
C31	C32	1.384785
C32	C35	1.383188
C32	H48	1.081371
C33	C37	1.488218
C34	C35	1.383613
C34	H50	1.082119
C35	H51	1.080312
C38	H52	1.086144
C38	H53	1.090600
C38	H54	1.089787

Solvation input


CPCM Dielectric	-0.08239681Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86286961	Eh
Nuclear Repulsion	4635.81452004	Eh
Electronic Energy	-6941.67738965	Eh
One Electron Energy	-12382.11974159	Eh
Two Electron Energy	5440.44235194	Eh
Potential Energy	-4604.05950161	Eh
Kinetic Energy	2298.19663200	Eh
Virial Ratio	2.00333576
Dispersion correction	-0.041472478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.57405	-37.21791	2.35615
y	-0.39446	-1.04945	-1.44391
z	-20.51812	20.26068	-0.25744
μ [Debye]			7.05438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86286961	Eh
Final Single Point Energy	-2305.90434208
CPCM Dielectric	-0.08239681	Eh
Nuclear Repulsion	4635.81452004	Eh
Dispersion correction	-0.041472478	Eh

Report data

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