benzofenap_CONF12_water

Title:	benzofenap_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377308
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_CONF12_water
Cl	-0.771316	0.055909	-1.153488
Cl	-3.764960	4.487082	-0.364476
O	3.193016	-1.209455	1.042166
O	0.742151	0.437619	2.320850
O	1.844986	-2.209558	-1.047849
N	3.900869	0.301738	-0.502793
N	3.580733	1.466306	-1.101139
C	1.968916	0.890327	0.366309
C	2.978510	-0.078780	0.376857
C	2.418714	1.824120	-0.613652
C	0.817265	0.986561	1.231106
C	-0.329592	1.845221	0.794248
C	1.788714	3.091687	-1.070245
C	2.114036	-2.087375	1.304064
C	5.095960	-0.424161	-0.865667
C	-1.128861	1.520812	-0.296802
C	-2.209760	2.306534	-0.699373
C	-0.634888	2.973892	1.540051
C	1.395029	-2.509266	0.039022
C	0.144071	-3.278579	0.188747
C	-2.449750	3.448353	0.068493
C	-1.689102	3.788654	1.173436
C	-3.080367	1.983627	-1.872420
C	-0.594363	-3.602375	-0.951596
C	-0.338173	-3.679360	1.435479
C	-2.268908	-4.702387	0.400959
C	-1.782252	-4.299130	-0.843380
C	-1.526170	-4.382439	1.535539
C	-3.541791	-5.480399	0.510866
H	0.872619	2.911704	-1.633652
H	1.534940	3.744699	-0.235920
H	2.476967	3.628364	-1.721343
H	2.558497	-2.970918	1.767809
H	1.422860	-1.654320	2.025770
H	5.814708	-0.439252	-0.048533
H	4.851472	-1.446479	-1.147021
H	5.545396	0.074779	-1.717997
H	-0.030146	3.233541	2.398867
H	-1.916054	4.677556	1.745182
H	-3.063792	2.796664	-2.598967
H	-2.769296	1.079524	-2.385671
H	-4.117091	1.848313	-1.562888
H	-0.244823	-3.301314	-1.930281
H	0.201005	-3.450767	2.345458
H	-2.346402	-4.532249	-1.738054
H	-1.885192	-4.681524	2.512458
H	-4.047614	-5.291249	1.456960
H	-4.228414	-5.241932	-0.300326
H	-3.340907	-6.552731	0.460535

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	1.734269
Cl2	C21	1.730953
O3	C9	1.329314
O3	C14	1.415462
O4	C11	1.222506
O5	C19	1.213909
N6	N7	1.347859
N6	C9	1.330159
N6	C15	1.444593
N7	C10	1.309948
C8	C11	1.443411
C8	C10	1.426398
C8	C9	1.399486
C10	C13	1.487314
C11	C12	1.497806
C12	C16	1.390849
C12	C18	1.386840
C13	H30	1.090436
C13	H32	1.088872
C13	H31	1.089460
C14	H33	1.092361
C14	H34	1.089092
C14	C19	1.515023
C15	H37	1.085081
C15	H36	1.088149
C15	H35	1.088363
C16	C17	1.395624
C17	C23	1.496083
C17	C21	1.396769
C18	C22	1.381887
C18	H38	1.081987
C19	C20	1.476196
C20	C24	1.396607
C20	C25	1.395538
C21	C22	1.383940
C22	H39	1.080994
C23	H41	1.085170
C23	H40	1.090493
C23	H42	1.090375
C24	H43	1.081961
C24	C27	1.381397
C25	C28	1.384077
C25	H44	1.082141
C26	C27	1.395647
C26	C29	1.495865
C26	C28	1.393305
C27	H45	1.083075
C28	H46	1.082922
C29	H49	1.092146
C29	H47	1.089371
C29	H48	1.089197

Solvation input


CPCM Dielectric	-0.03975622Eh
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	-2106.08575743	Eh
Nuclear Repulsion	3143.13327134	Eh
Electronic Energy	-5249.21902877	Eh
One Electron Energy	-9139.02225632	Eh
Two Electron Energy	3889.80322755	Eh
Potential Energy	-4205.80334714	Eh
Kinetic Energy	2099.71758972	Eh
Virial Ratio	2.00303287
Dispersion correction	-0.029380334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69226	-4.72300	-1.03074
y	-20.88505	19.56399	-1.32106
z	-0.23295	0.81142	0.57847
μ [Debye]			4.50569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08575743	Eh
Final Single Point Energy	-2106.11513776
CPCM Dielectric	-0.03975622	Eh
Nuclear Repulsion	3143.13327134	Eh
Dispersion correction	-0.029380334	Eh

Report data

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