Tebufenpyrad_CONF95_water

Title:	Tebufenpyrad_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345469
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF95_water
Cl	-1.320120	-1.516363	0.929263
O	-1.218124	2.144148	-1.581617
N	-0.720684	1.763147	0.594498
N	-3.768958	0.799145	-0.923533
N	-4.576060	-0.234404	-0.726467
C	5.038004	-1.128066	-0.305927
C	3.876138	-0.162439	-0.099412
C	6.249967	-0.653990	0.505370
C	5.453573	-1.231392	-1.771972
C	4.619842	-2.522138	0.176859
C	3.243301	0.499861	-1.148443
C	3.399646	0.083572	1.191309
C	1.715199	1.604678	0.364481
C	2.181332	1.368669	-0.922161
C	2.341955	0.947370	1.419706
C	0.532277	2.499369	0.621421
C	-2.546136	0.600033	-0.389244
C	-3.882131	-1.151035	-0.073867
C	-1.432623	1.569882	-0.518836
C	-2.590747	-0.663356	0.164297
C	-4.462150	-2.458313	0.339941
C	-4.270800	1.989811	-1.577847
C	-4.787779	-2.507203	1.830294
H	7.092438	-1.333413	0.359855
H	6.569882	0.342752	0.195402
H	6.041321	-0.619955	1.575423
H	4.648881	-1.611767	-2.403753
H	5.775521	-0.270671	-2.178003
H	6.293196	-1.922052	-1.866157
H	4.351132	-2.524413	1.234262
H	3.761852	-2.894756	-0.385805
H	5.438797	-3.232593	0.044815
H	3.571944	0.351042	-2.168046
H	3.859466	-0.406204	2.041086
H	1.718419	1.868483	-1.764612
H	2.000477	1.116199	2.434628
H	0.615310	2.963270	1.603274
H	0.483961	3.305625	-0.108085
H	-0.957097	1.239820	1.423598
H	-5.366603	-2.641405	-0.241334
H	-3.763406	-3.260176	0.091317
H	-5.300297	1.800100	-1.861206
H	-4.241973	2.842396	-0.903279
H	-3.697792	2.217841	-2.471079
H	-5.212389	-3.474645	2.098417
H	-5.512121	-1.738249	2.099540
H	-3.897563	-2.356467	2.441422

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	C20	1.710932
O2	C19	1.226905
N3	C16	1.453499
N3	C19	1.335560
N3	H39	1.008548
N4	C17	1.349223
N4	C22	1.448329
N4	N5	1.326074
N5	C18	1.321982
C6	C9	1.527305
C6	C10	1.533421
C6	C8	1.533560
C6	C7	1.524800
C7	C12	1.397686
C7	C11	1.392692
C8	H26	1.090736
C8	H24	1.092038
C8	H25	1.091751
C9	H29	1.091260
C9	H27	1.091495
C9	H28	1.091557
C10	H32	1.092186
C10	H30	1.091014
C10	H31	1.091596
C11	H33	1.081547
C11	C14	1.390615
C12	H34	1.083252
C12	C15	1.384566
C13	C15	1.392256
C13	C14	1.388678
C13	C16	1.505256
C14	H35	1.083433
C15	H36	1.084056
C16	H37	1.089098
C16	H38	1.088376
C17	C19	1.482333
C17	C20	1.380054
C18	C21	1.488837
C18	C20	1.400795
C21	C23	1.526295
C21	H40	1.090614
C21	H41	1.092264
C22	H43	1.087554
C22	H42	1.084503
C22	H44	1.085449
C23	H47	1.090268
C23	H46	1.090163
C23	H45	1.090013

Solvation input


CPCM Dielectric	-0.03202133Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17405135	Eh
Nuclear Repulsion	2055.93306885	Eh
Electronic Energy	-3456.10712020	Eh
One Electron Energy	-5996.92294994	Eh
Two Electron Energy	2540.81582973	Eh
Potential Energy	-2795.42016746	Eh
Kinetic Energy	1395.24611611	Eh
Virial Ratio	2.00353195
Dispersion correction	-0.022743434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.00019	-23.53839	0.46180
y	-6.70322	6.79473	0.09151
z	0.45440	1.21827	1.67267
μ [Debye]			4.41678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17405135	Eh
Final Single Point Energy	-1400.19679479
CPCM Dielectric	-0.03202133	Eh
Nuclear Repulsion	2055.93306885	Eh
Dispersion correction	-0.022743434	Eh

Report data

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