benzofenap_CONF90_octanol

Title:	benzofenap_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377315
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_CONF90_octanol
Cl	0.044344	2.808927	-2.906918
Cl	-3.770177	4.922243	0.305930
O	2.501674	-1.627335	-0.945245
O	-0.266130	-0.339791	-1.707682
O	2.039294	-2.345032	1.591499
N	3.515134	0.092792	0.142870
N	3.320371	1.345709	0.597732
C	1.424360	0.571167	-0.345198
C	2.421915	-0.414061	-0.415981
C	2.076279	1.649874	0.330204
C	0.122607	0.541744	-0.958752
C	-0.822950	1.664205	-0.646553
C	1.566101	2.992856	0.718273
C	1.494811	-2.591854	-0.701553
C	4.788384	-0.565538	0.313292
C	-0.972124	2.740969	-1.503878
C	-1.866940	3.787965	-1.271195
C	-1.610476	1.603066	0.493483
C	1.367303	-2.927597	0.768104
C	0.394158	-3.974260	1.147162
C	-2.629731	3.682908	-0.107666
C	-2.516304	2.610391	0.764630
C	-1.963415	4.930939	-2.230083
C	0.253341	-4.311894	2.493706
C	-0.389601	-4.640476	0.203621
C	-1.438016	-5.950017	1.944992
C	-0.648509	-5.284673	2.882893
C	-1.290858	-5.612072	0.600506
C	-2.436796	-6.981282	2.367627
H	2.345269	3.529640	1.258375
H	1.292586	3.594338	-0.148835
H	0.691236	2.930313	1.364522
H	0.531218	-2.272709	-1.102671
H	1.804693	-3.478280	-1.258572
H	5.427457	0.094798	0.891245
H	4.669417	-1.503291	0.852281
H	5.262499	-0.761351	-0.647198
H	-1.510712	0.770762	1.178323
H	-3.129219	2.563550	1.654207
H	-1.014108	5.464450	-2.297915
H	-2.208998	4.579360	-3.232827
H	-2.723578	5.649475	-1.939060
H	0.852825	-3.812155	3.243499
H	-0.311870	-4.410932	-0.851261
H	-0.741108	-5.534411	3.932921
H	-1.889922	-6.116972	-0.147663
H	-2.208974	-7.383034	3.354186
H	-3.439490	-6.550225	2.414277
H	-2.478374	-7.811619	1.662580

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	1.733882
Cl2	C21	1.734252
O3	C9	1.326090
O3	C14	1.415435
O4	C11	1.220294
O5	C19	1.211996
N6	C9	1.328285
N6	N7	1.347083
N6	C15	1.443471
N7	C10	1.308378
C8	C9	1.403852
C8	C10	1.429956
C8	C11	1.439401
C10	C13	1.488113
C11	C12	1.500488
C12	C18	1.386945
C12	C16	1.384442
C13	H30	1.089472
C13	H32	1.089467
C13	H31	1.090168
C14	C19	1.512902
C14	H33	1.091449
C14	H34	1.091810
C15	H37	1.088884
C15	H36	1.088137
C15	H35	1.085582
C16	C17	1.396796
C17	C21	1.395237
C17	C23	1.495046
C18	C22	1.381575
C18	H38	1.082446
C19	C20	1.478580
C20	C24	1.395352
C20	C25	1.395848
C21	C22	1.387104
C22	H39	1.081298
C23	H40	1.091063
C23	H42	1.085742
C23	H41	1.090603
C24	H43	1.082271
C24	C27	1.382425
C25	C28	1.383395
C25	H44	1.082363
C26	C27	1.394870
C26	C29	1.496559
C26	C28	1.394096
C27	H45	1.083283
C28	H46	1.083309
C29	H47	1.089315
C29	H48	1.092420
C29	H49	1.090082

Solvation input


CPCM Dielectric	-0.03261311Eh
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	-2106.09681483	Eh
Nuclear Repulsion	3006.77093228	Eh
Electronic Energy	-5112.86774712	Eh
One Electron Energy	-8865.62649951	Eh
Two Electron Energy	3752.75875239	Eh
Potential Energy	-4205.81368568	Eh
Kinetic Energy	2099.71687084	Eh
Virial Ratio	2.00303848
Dispersion correction	-0.026710573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20481	-6.88313	-0.67832
y	-29.87744	27.86905	-2.00839
z	13.26660	-12.65567	0.61092
μ [Debye]			5.60752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09681483	Eh
Final Single Point Energy	-2106.12352541
CPCM Dielectric	-0.03261311	Eh
Nuclear Repulsion	3006.77093228	Eh
Dispersion correction	-0.026710573	Eh

Report data

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