etobenzanid_CONF93_water

Title:	etobenzanid_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF93_water
Cl	-2.246118	-1.530214	1.137122
Cl	-5.330290	-1.675880	1.354916
O	5.159060	0.730944	-0.641642
O	5.491379	-1.121535	0.619726
O	-0.770804	2.726969	-1.434004
N	-1.208572	0.754615	-0.377411
C	1.064672	1.356867	-0.851290
C	3.812918	0.858289	-0.709887
C	-2.597692	0.735426	-0.319715
C	1.981032	2.409375	-0.860305
C	1.553781	0.054690	-0.793519
C	-0.381447	1.686541	-0.927452
C	3.335766	2.167239	-0.779995
C	2.913108	-0.204267	-0.722225
C	-3.212372	-0.313003	0.384323
C	-3.419087	1.689408	-0.921941
C	5.732957	-0.546503	-0.627627
C	-4.595705	-0.385895	0.482912
C	-4.795898	1.598033	-0.813574
C	-5.400013	0.569464	-0.113788
C	6.006869	-2.439392	0.719172
C	5.597897	-3.025605	2.047976
H	1.634379	3.432643	-0.913424
H	0.886350	-0.797759	-0.822975
H	4.036119	2.992521	-0.771571
H	3.236431	-1.234190	-0.678755
H	-0.748355	-0.004763	0.101873
H	-2.990772	2.506161	-1.476157
H	5.335878	-1.169056	-1.442536
H	6.803221	-0.388857	-0.797857
H	-5.410467	2.350569	-1.288108
H	-6.475774	0.506649	-0.031299
H	5.624570	-3.060049	-0.100797
H	7.099768	-2.424356	0.627512
H	4.513443	-3.100377	2.133342
H	5.970628	-2.429489	2.881453
H	6.010071	-4.029412	2.146710

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	C15	1.726834
Cl2	C18	1.721647
O3	C17	1.400509
O3	C8	1.353873
O4	C17	1.394601
O4	C21	1.418579
O5	C12	1.220936
N6	C9	1.390450
N6	C12	1.362045
N6	H27	1.009043
C7	C12	1.485175
C7	C11	1.392203
C7	C10	1.395554
C8	C14	1.392421
C8	C13	1.394969
C9	C16	1.395510
C9	C15	1.404530
C10	H23	1.081697
C10	C13	1.378544
C11	H24	1.083052
C11	C14	1.385609
C13	H25	1.082430
C14	H26	1.080356
C15	C18	1.388756
C16	C19	1.384089
C16	H28	1.075962
C17	H30	1.095124
C17	H29	1.099691
C18	C20	1.384078
C19	H31	1.081290
C19	C20	1.382971
C20	H32	1.080746
C21	C22	1.508849
C21	H33	1.097140
C21	H34	1.096839
C22	H36	1.090397
C22	H35	1.090375
C22	H37	1.089617

Solvation input


CPCM Dielectric	-0.03347673Eh
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	-1819.68080263	Eh
Nuclear Repulsion	1925.90011590	Eh
Electronic Energy	-3745.58091854	Eh
One Electron Energy	-6322.88835600	Eh
Two Electron Energy	2577.30743746	Eh
Potential Energy	-3634.19439420	Eh
Kinetic Energy	1814.51359156	Eh
Virial Ratio	2.00284771
Dispersion correction	-0.015317344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.65173	-42.31121	1.34052
y	-2.15076	0.24615	-1.90461
z	-3.82803	3.56584	-0.26219
μ [Debye]			5.95739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68080263	Eh
Final Single Point Energy	-1819.69611998
CPCM Dielectric	-0.03347673	Eh
Nuclear Repulsion	1925.9001159	Eh
Dispersion correction	-0.015317344	Eh

Report data

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