Tetraniliprole_CONF13_water

Title:	Tetraniliprole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347880
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_CONF13_water
Cl	-0.330300	-1.790622	0.317682
F	-3.691158	-2.391372	2.320994
F	-5.204244	-1.082303	3.110848
F	-5.585147	-2.230517	1.322795
O	2.774596	3.858277	0.073497
O	1.378725	2.361327	-3.088197
N	0.645687	1.124948	0.776224
N	3.228372	1.871242	-0.861233
N	-0.665725	1.112807	0.990141
N	-3.329656	1.325809	0.571459
N	2.542572	0.464331	1.892638
N	-3.663870	0.687632	1.655114
N	-3.561336	0.663721	-0.526524
N	-0.408525	1.101754	-2.553674
N	-4.091116	-0.457630	-0.177815
N	1.895607	-4.499651	-2.585563
C	1.055053	2.297727	0.212890
C	-1.115527	2.261616	0.542840
C	2.958565	0.574696	-1.313509
C	-0.071285	3.063738	0.057772
C	-2.576722	2.565326	0.573259
C	2.420784	2.720722	-0.186391
C	3.908910	-0.416489	-1.029474
C	1.794025	0.272997	-2.034330
C	1.444716	0.078129	1.275263
C	3.626468	-1.724702	-1.384765
C	1.529497	-1.046360	-2.366712
C	2.433923	-2.042979	-2.024940
C	5.210648	-0.079854	-0.370398
C	0.903178	1.348374	-2.584729
C	1.091094	-1.263494	1.131234
C	1.950633	-2.217680	1.648852
C	-4.141374	-0.422626	1.153513
C	3.367487	-0.454171	2.373956
C	3.112143	-1.810103	2.279971
C	2.135762	-3.399025	-2.339250
C	-4.662606	-1.539989	1.985816
C	-1.371284	2.051048	-3.061638
H	-0.137059	4.041234	-0.390499
H	-2.872055	3.143358	-0.299913
H	-2.862399	3.128875	1.460102
H	4.179752	2.202369	-0.970090
H	4.335398	-2.506438	-1.145855
H	0.637188	-1.306701	-2.919582
H	5.725725	-0.982404	-0.049792
H	5.870489	0.445449	-1.064779
H	5.086849	0.563938	0.498218
H	1.716060	-3.268448	1.547903
H	-0.752289	0.333490	-1.997955
H	4.260837	-0.090574	2.864694
H	3.803037	-2.532388	2.688880
H	-1.316137	3.007653	-2.540162
H	-2.365129	1.639210	-2.921646
H	-1.223590	2.230641	-4.125729

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	1.720492
F2	C37	1.334507
F3	C37	1.329867
F4	C37	1.329476
O5	C22	1.219326
O6	C30	1.227069
N7	C17	1.363941
N7	N9	1.328800
N7	C25	1.408303
N8	H42	1.013222
N8	C19	1.399422
N8	C22	1.352489
N9	C18	1.312312
N10	C21	1.450281
N10	N13	1.302921
N10	N12	1.301260
N11	C25	1.317419
N11	C34	1.325065
N12	C33	1.308544
N13	N15	1.288291
N14	H49	1.008577
N14	C30	1.335047
N14	C38	1.444331
N15	C33	1.332736
N16	C36	1.153136
C17	C20	1.370938
C17	C22	1.484443
C18	C20	1.403258
C18	C21	1.492734
C19	C24	1.402412
C19	C23	1.402241
C20	H39	1.077391
C21	H40	1.088013
C21	H41	1.088894
C23	C26	1.384712
C23	C29	1.497406
C24	C27	1.386058
C24	C30	1.500994
C25	C31	1.394900
C26	C28	1.390427
C26	H43	1.082022
C27	C28	1.388540
C27	H44	1.081507
C28	C36	1.423570
C29	H47	1.088250
C29	H46	1.092474
C29	H45	1.087515
C31	C32	1.384632
C32	C35	1.383306
C32	H48	1.081355
C33	C37	1.487586
C34	H50	1.082174
C34	C35	1.382963
C35	H51	1.079924
C38	H54	1.089200
C38	H52	1.090904
C38	H53	1.084867

Solvation input


CPCM Dielectric	-0.07722892Eh
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	-2305.86061471	Eh
Nuclear Repulsion	4796.19539101	Eh
Electronic Energy	-7102.05600572	Eh
One Electron Energy	-12703.24900470	Eh
Two Electron Energy	5601.19299898	Eh
Potential Energy	-4604.08342225	Eh
Kinetic Energy	2298.22280753	Eh
Virial Ratio	2.00332335
Dispersion correction	-0.043985178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.46862	-34.82541	1.64321
y	17.32483	-17.24172	0.08311
z	-15.61872	16.83652	1.21780
μ [Debye]			5.20299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86061471	Eh
Final Single Point Energy	-2305.90459989
CPCM Dielectric	-0.07722892	Eh
Nuclear Repulsion	4796.19539101	Eh
Dispersion correction	-0.043985178	Eh

Report data

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