benzofenap_CONF148_water

Title:	benzofenap_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377302
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_CONF148_water
Cl	0.016764	1.255823	-2.434162
Cl	-4.252491	0.186780	0.684496
O	1.763665	-0.738788	-0.438579
O	1.379916	3.486780	0.530548
O	1.124068	-1.132716	2.753248
N	3.836519	0.090116	-1.119945
N	4.511268	1.251333	-1.212166
C	2.459706	1.626741	-0.368620
C	2.615171	0.267136	-0.614236
C	3.704212	2.185593	-0.768403
C	1.309727	2.330470	0.140885
C	-0.022464	1.648698	0.233503
C	4.128661	3.607873	-0.749752
C	2.052534	-1.646695	0.639386
C	4.467494	-1.155673	-1.488800
C	-0.718409	1.164420	-0.866959
C	-2.021077	0.662574	-0.787951
C	-0.653121	1.631864	1.472329
C	0.912505	-1.586922	1.645288
C	-0.409991	-2.107737	1.253671
C	-2.609700	0.691285	0.475526
C	-1.939115	1.148633	1.599602
C	-2.722580	0.156644	-2.008295
C	-1.432279	-2.150821	2.208158
C	-0.678167	-2.574948	-0.032752
C	-2.951688	-3.108813	0.592951
C	-2.675548	-2.650821	1.883423
C	-1.935597	-3.059714	-0.355908
C	-4.314094	-3.616777	0.244771
H	5.106277	3.714054	-1.216625
H	3.424686	4.243169	-1.287084
H	4.197818	3.990471	0.268640
H	2.162135	-2.651164	0.227942
H	2.979264	-1.376805	1.147273
H	4.981368	-1.604832	-0.640305
H	3.724487	-1.851789	-1.868978
H	5.188782	-0.955813	-2.275347
H	-0.136223	2.007691	2.345260
H	-2.425016	1.143836	2.564995
H	-2.090753	-0.533860	-2.565307
H	-3.641864	-0.366196	-1.763167
H	-2.978942	0.976897	-2.681264
H	-1.248145	-1.799479	3.214807
H	0.080530	-2.571999	-0.803370
H	-3.450860	-2.685936	2.638914
H	-2.125743	-3.411510	-1.362177
H	-4.677394	-4.324826	0.990144
H	-5.031028	-2.793904	0.211605
H	-4.326754	-4.107100	-0.727153

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	1.733482
Cl2	C21	1.731172
O3	C9	1.329587
O3	C14	1.438662
O4	C11	1.222218
O5	C19	1.215992
N6	C9	1.333705
N6	C15	1.444359
N6	N7	1.346186
N7	C10	1.311910
C8	C9	1.390332
C8	C11	1.441278
C8	C10	1.421597
C10	C13	1.484380
C11	C12	1.499375
C12	C18	1.390216
C12	C16	1.389202
C13	H32	1.090085
C13	H30	1.088567
C13	H31	1.089912
C14	H34	1.090696
C14	H33	1.090989
C14	C19	1.521538
C15	H37	1.085752
C15	H35	1.088923
C15	H36	1.086817
C16	C17	1.398226
C17	C21	1.394158
C17	C23	1.495764
C18	H38	1.081868
C18	C22	1.379671
C19	C20	1.474316
C20	C24	1.399276
C20	C25	1.394664
C21	C22	1.386506
C22	H39	1.080790
C23	H40	1.089157
C23	H42	1.091524
C23	H41	1.085602
C24	H43	1.081984
C24	C27	1.378829
C25	C28	1.385842
C25	H44	1.081426
C26	C27	1.396899
C26	C29	1.495128
C26	C28	1.391109
C27	H45	1.083101
C28	H46	1.082817
C29	H48	1.091886
C29	H49	1.088675
C29	H47	1.090367

Solvation input


CPCM Dielectric	-0.04581752Eh
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	-2106.08141018	Eh
Nuclear Repulsion	3286.33347107	Eh
Electronic Energy	-5392.41488125	Eh
One Electron Energy	-9424.11998628	Eh
Two Electron Energy	4031.70510502	Eh
Potential Energy	-4205.81304112	Eh
Kinetic Energy	2099.73163093	Eh
Virial Ratio	2.00302409
Dispersion correction	-0.035380172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76774	-6.52602	-0.75829
y	-16.02091	12.18362	-3.83729
z	-0.96103	-0.23181	-1.19284
μ [Debye]			10.39426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08141018	Eh
Final Single Point Energy	-2106.11679036
CPCM Dielectric	-0.04581752	Eh
Nuclear Repulsion	3286.33347107	Eh
Dispersion correction	-0.035380172	Eh

Report data

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