benzofenap_CONF14_octanol

Title:	benzofenap_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377387
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF14_octanol
Cl	-0.777061	0.231309	-1.192951
Cl	-3.749578	4.574152	0.044724
O	3.205050	-1.259611	0.894010
O	0.799605	0.314217	2.324990
O	1.811963	-2.165184	-1.205735
N	3.866165	0.316954	-0.604001
N	3.538052	1.512618	-1.128776
C	1.976703	0.879074	0.369055
C	2.975884	-0.098203	0.293266
C	2.400736	1.857680	-0.579041
C	0.851704	0.931064	1.273160
C	-0.300480	1.822741	0.922667
C	1.769317	3.151803	-0.956210
C	2.132421	-2.147460	1.142503
C	5.045154	-0.389322	-1.043935
C	-1.110710	1.597981	-0.181386
C	-2.203374	2.406890	-0.505944
C	-0.608261	2.881419	1.766915
C	1.383321	-2.508450	-0.125483
C	0.131467	-3.281703	0.015227
C	-2.440819	3.479780	0.352925
C	-1.666713	3.719171	1.478552
C	-3.040944	2.108591	-1.708848
C	-0.331580	-3.735098	1.250888
C	-0.624972	-3.556433	-1.125287
C	-2.286217	-4.702261	0.206407
C	-1.520868	-4.437631	1.340545
C	-1.814637	-4.252775	-1.027510
C	-3.593765	-5.422815	0.314736
H	0.850310	3.006865	-1.525487
H	1.522041	3.758367	-0.085309
H	2.455199	3.722886	-1.581157
H	2.588106	-3.052008	1.554324
H	1.460314	-1.747358	1.901693
H	4.788958	-1.392163	-1.381539
H	5.471246	0.162387	-1.876123
H	5.787394	-0.456851	-0.249832
H	-0.000549	3.067610	2.642846
H	-1.890628	4.553917	2.128332
H	-3.476662	1.110764	-1.644632
H	-3.857594	2.814331	-1.826635
H	-2.442287	2.142612	-2.620238
H	0.226162	-3.551718	2.160349
H	-0.285196	-3.219129	-2.095929
H	-1.860820	-4.782477	2.309607
H	-2.389475	-4.451740	-1.924037
H	-3.851569	-5.932302	-0.613332
H	-3.581400	-6.159763	1.117499
H	-4.401873	-4.720910	0.534639

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	C16	1.732737
Cl2	C21	1.733634
O3	C9	1.327509
O3	C14	1.414411
O4	C11	1.220476
O5	C19	1.211821
N6	N7	1.346350
N6	C9	1.330430
N6	C15	1.443046
N7	C10	1.309490
C8	C10	1.427011
C8	C11	1.444206
C8	C9	1.399706
C10	C13	1.488523
C11	C12	1.498486
C12	C18	1.388626
C12	C16	1.387776
C13	H32	1.089554
C13	H30	1.090714
C13	H31	1.089740
C14	H33	1.093367
C14	H34	1.090036
C14	C19	1.516329
C15	H36	1.085575
C15	H35	1.088716
C15	H37	1.089073
C16	C17	1.397708
C17	C23	1.495822
C17	C21	1.394679
C18	C22	1.380327
C18	H38	1.082237
C19	C20	1.478126
C20	C25	1.395868
C20	C24	1.395291
C21	C22	1.386933
C22	H39	1.081274
C23	H40	1.090703
C23	H42	1.090953
C23	H41	1.085753
C24	C27	1.384195
C24	H43	1.082508
C25	H44	1.082297
C25	C28	1.381939
C26	C29	1.496868
C26	C28	1.395341
C26	C27	1.393577
C27	H45	1.083313
C28	H46	1.083414
C29	H49	1.092733
C29	H48	1.089804
C29	H47	1.089656

Solvation input


CPCM Dielectric	-0.03265517Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09564443	Eh
Nuclear Repulsion	3139.78017115	Eh
Electronic Energy	-5245.87581559	Eh
One Electron Energy	-9132.01471774	Eh
Two Electron Energy	3886.13890215	Eh
Potential Energy	-4205.80432599	Eh
Kinetic Energy	2099.70868155	Eh
Virial Ratio	2.00304183
Dispersion correction	-0.029271632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53667	-4.48270	-0.94604
y	-21.22061	19.88801	-1.33260
z	-1.54223	2.04082	0.49860
μ [Debye]			4.34298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09564443	Eh
Final Single Point Energy	-2106.12491607
CPCM Dielectric	-0.03265517	Eh
Nuclear Repulsion	3139.78017115	Eh
Dispersion correction	-0.029271632	Eh

Report data

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