benzofenap_CONF22_water

Title:	benzofenap_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377285
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_CONF22_water
Cl	-0.865808	0.186583	-1.092409
Cl	-3.598380	4.748310	-0.114011
O	3.124952	-1.278018	0.925380
O	0.746142	0.345083	2.335646
O	1.732403	-2.172220	-1.184956
N	3.821709	0.278734	-0.579957
N	3.514940	1.477579	-1.114074
C	1.931997	0.873505	0.373540
C	2.916082	-0.118979	0.309304
C	2.376856	1.840845	-0.576358
C	0.809682	0.953630	1.277463
C	-0.313304	1.874606	0.915292
C	1.768230	3.142738	-0.960877
C	2.043406	-2.158540	1.165699
C	4.992047	-0.453904	-1.004698
C	-1.140266	1.634224	-0.176209
C	-2.178249	2.493049	-0.538426
C	-0.551227	2.986070	1.709666
C	1.321677	-2.548594	-0.106584
C	0.121030	-3.398088	0.025609
C	-2.346011	3.617597	0.272777
C	-1.562663	3.870432	1.385110
C	-3.075822	2.263011	-1.712208
C	-0.328493	-3.860864	1.264131
C	-0.590370	-3.753804	-1.121170
C	-2.170324	-5.014488	0.205365
C	-1.456700	-4.655766	1.348576
C	-1.718297	-4.548402	-1.028696
C	-3.376230	-5.893917	0.307863
H	2.457271	3.693741	-1.599073
H	0.839032	3.010229	-1.515917
H	1.544274	3.761494	-0.092924
H	2.486398	-3.052025	1.610936
H	1.349800	-1.742289	1.896337
H	4.720664	-1.459953	-1.318059
H	5.426571	0.069639	-1.849956
H	5.732851	-0.513378	-0.209644
H	0.076005	3.179972	2.569544
H	-1.736458	4.747429	1.992776
H	-2.820455	1.362841	-2.262004
H	-4.115446	2.172831	-1.395514
H	-3.021802	3.100732	-2.408061
H	0.192460	-3.609069	2.178451
H	-0.265803	-3.407164	-2.093329
H	-1.790415	-5.002468	2.318810
H	-2.260084	-4.810491	-1.929003
H	-3.083582	-6.925841	0.511510
H	-4.027782	-5.581339	1.123995
H	-3.956673	-5.891662	-0.613247

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	1.735054
Cl2	C21	1.731053
O3	C9	1.329115
O3	C14	1.415208
O4	C11	1.222341
O5	C19	1.213771
N6	N7	1.347820
N6	C9	1.330083
N6	C15	1.444595
N7	C10	1.310090
C8	C10	1.426868
C8	C11	1.443291
C8	C9	1.399133
C10	C13	1.487685
C11	C12	1.496817
C12	C18	1.386719
C12	C16	1.390332
C13	H30	1.088887
C13	H31	1.090430
C13	H32	1.089200
C14	H33	1.092151
C14	H34	1.090039
C14	C19	1.513849
C15	H36	1.085067
C15	H35	1.088108
C15	H37	1.088319
C16	C17	1.395059
C17	C23	1.495433
C17	C21	1.396711
C18	C22	1.382185
C18	H38	1.081854
C19	C20	1.476709
C20	C25	1.395610
C20	C24	1.396485
C21	C22	1.383779
C22	H39	1.081012
C23	H40	1.085262
C23	H42	1.090370
C23	H41	1.090525
C24	C27	1.382697
C24	H43	1.082023
C25	H44	1.081941
C25	C28	1.382808
C26	C29	1.496032
C26	C28	1.394443
C26	C27	1.394587
C27	H45	1.083015
C28	H46	1.082948
C29	H48	1.090090
C29	H47	1.091779
C29	H49	1.088744

Solvation input


CPCM Dielectric	-0.03977935Eh
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	-2106.08589357	Eh
Nuclear Repulsion	3125.13322920	Eh
Electronic Energy	-5231.21912277	Eh
One Electron Energy	-9102.99372693	Eh
Two Electron Energy	3871.77460416	Eh
Potential Energy	-4205.80526861	Eh
Kinetic Energy	2099.71937504	Eh
Virial Ratio	2.00303208
Dispersion correction	-0.028990842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94427	-4.89722	-0.95295
y	-22.60404	21.16508	-1.43896
z	-1.39015	1.93392	0.54377
μ [Debye]			4.59946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08589357	Eh
Final Single Point Energy	-2106.11488441
CPCM Dielectric	-0.03977935	Eh
Nuclear Repulsion	3125.1332292	Eh
Dispersion correction	-0.028990842	Eh

Report data

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