benzofenap_CONF156_octanol

Title:	benzofenap_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377381
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_CONF156_octanol
Cl	-1.462390	-0.148488	-1.919512
Cl	-3.572580	2.741665	2.124073
O	2.111064	0.361393	1.587116
O	0.949629	1.590966	-2.606261
O	2.135328	-2.012012	0.288973
N	4.067602	0.559434	0.461739
N	4.616870	0.914460	-0.713539
C	2.372604	1.117318	-0.820708
C	2.738879	0.657362	0.450283
C	3.622229	1.233905	-1.500721
C	1.089960	1.443415	-1.405144
C	-0.079544	1.688511	-0.506490
C	3.887025	1.676638	-2.894254
C	0.953854	-0.450830	1.622469
C	4.889874	0.070522	1.541903
C	-1.308538	1.061869	-0.694342
C	-2.425875	1.331931	0.101157
C	0.039123	2.633816	0.504215
C	1.063575	-1.685798	0.750580
C	-0.176343	-2.440681	0.484811
C	-2.252259	2.301118	1.091992
C	-1.045417	2.950575	1.298327
C	-3.716835	0.611229	-0.127577
C	-1.351124	-2.214735	1.200460
C	-0.179850	-3.395129	-0.533514
C	-2.514081	-3.868740	-0.126038
C	-2.499636	-2.928490	0.902066
C	-1.333577	-4.090988	-0.836740
C	-3.767945	-4.604373	-0.482361
H	4.961654	1.741379	-3.060173
H	3.473704	0.980051	-3.623868
H	3.451488	2.654599	-3.099991
H	0.851009	-0.768240	2.663913
H	0.061484	0.124068	1.380452
H	4.600404	-0.941596	1.821247
H	5.917775	0.057950	1.193057
H	4.823714	0.717134	2.415429
H	0.983303	3.139129	0.662111
H	-0.952121	3.698660	2.073356
H	-4.464110	0.857384	0.620729
H	-4.134418	0.859914	-1.104486
H	-3.571696	-0.468841	-0.104113
H	-1.386478	-1.491844	2.005792
H	0.721790	-3.578554	-1.103465
H	-3.400654	-2.749192	1.475957
H	-1.322470	-4.818022	-1.640158
H	-4.486792	-4.597618	0.335972
H	-4.252263	-4.143057	-1.346410
H	-3.562880	-5.641493	-0.748071

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	1.729068
Cl2	C21	1.732778
O3	C14	1.414246
O3	C9	1.331968
O4	C11	1.218255
O5	C19	1.211673
N6	C9	1.332376
N6	C15	1.442886
N6	N7	1.344997
N7	C10	1.308056
C8	C10	1.427436
C8	C11	1.446748
C8	C9	1.400405
C10	C13	1.485955
C11	C12	1.495122
C12	C18	1.388959
C12	C16	1.392262
C13	H31	1.090140
C13	H30	1.089288
C13	H32	1.090150
C14	H34	1.088763
C14	H33	1.093587
C14	C19	1.515709
C15	H37	1.088821
C15	H35	1.089132
C15	H36	1.085556
C16	C17	1.397925
C17	C21	1.396861
C17	C23	1.496098
C18	H38	1.082473
C18	C22	1.381006
C19	C20	1.475764
C20	C24	1.394029
C20	C25	1.395697
C21	C22	1.385942
C22	H39	1.081205
C23	H42	1.090031
C23	H41	1.091133
C23	H40	1.085806
C24	H43	1.082765
C24	C27	1.384762
C25	C28	1.381033
C25	H44	1.082332
C26	C27	1.393297
C26	C28	1.395737
C26	C29	1.496762
C27	H45	1.083205
C28	H46	1.083597
C29	H48	1.092683
C29	H49	1.090079
C29	H47	1.089245

Solvation input


CPCM Dielectric	-0.03778827Eh
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	-2106.09174279	Eh
Nuclear Repulsion	3221.54244318	Eh
Electronic Energy	-5327.63418597	Eh
One Electron Energy	-9294.19307491	Eh
Two Electron Energy	3966.55888894	Eh
Potential Energy	-4205.80610468	Eh
Kinetic Energy	2099.71436189	Eh
Virial Ratio	2.00303726
Dispersion correction	-0.032413500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27623	-7.29618	-2.01996
y	-17.48625	16.54393	-0.94232
z	0.73767	2.04688	2.78455
μ [Debye]			9.06604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09174279	Eh
Final Single Point Energy	-2106.12415629
CPCM Dielectric	-0.03778827	Eh
Nuclear Repulsion	3221.54244318	Eh
Dispersion correction	-0.032413500	Eh

Report data

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