etobenzanid_CONF21_gas

Title:	etobenzanid_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379527
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_CONF21_gas
Cl	-2.524399	-1.878073	0.024815
Cl	-5.630001	-1.881340	-0.017297
O	5.081081	0.493137	0.412534
O	5.432865	-1.767579	-0.033274
O	-0.708770	2.941572	0.123829
N	-1.285126	0.762844	-0.202357
C	1.031899	1.344622	0.123146
C	3.750301	0.693032	0.322992
C	-2.672984	0.820378	-0.209035
C	2.015655	2.321388	-0.033915
C	1.440682	0.043536	0.396277
C	-0.390949	1.777367	0.023522
C	3.352437	2.003837	0.058696
C	2.782071	-0.294283	0.486296
C	-3.384323	-0.385909	-0.118060
C	-3.397389	2.007955	-0.313599
C	5.578541	-0.739968	0.872312
C	-4.772520	-0.396039	-0.135184
C	-4.780344	1.978977	-0.323222
C	-5.480181	0.789452	-0.237142
C	6.242000	-1.689429	-1.197248
C	7.674002	-2.127404	-0.952371
H	1.719180	3.343280	-0.226230
H	0.722147	-0.748131	0.574580
H	4.108026	2.768756	-0.062897
H	3.047028	-1.325590	0.667035
H	-0.898308	-0.153096	-0.353523
H	-2.875943	2.947027	-0.385397
H	6.625787	-0.530797	1.113872
H	5.059849	-1.049193	1.785346
H	-5.323701	2.910341	-0.405395
H	-6.560288	0.771508	-0.248379
H	5.770836	-2.352484	-1.923410
H	6.217207	-0.682058	-1.625275
H	7.713818	-3.139965	-0.551960
H	8.200985	-1.467664	-0.261822
H	8.228377	-2.114541	-1.891159

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	1.728131
Cl2	C18	1.719096
O3	C17	1.406915
O3	C8	1.348685
O4	C17	1.377422
O4	C21	1.419733
O5	C12	1.210969
N6	H27	1.005696
N6	C9	1.389066
N6	C12	1.371069
C7	C12	1.490533
C7	C11	1.390873
C7	C10	1.395176
C8	C14	1.392454
C8	C13	1.395119
C9	C16	1.395004
C9	C15	1.403356
C10	H23	1.081270
C10	C13	1.377099
C11	H24	1.083892
C11	C14	1.386200
C13	H25	1.082035
C14	H26	1.080029
C15	C18	1.388340
C16	H28	1.076530
C16	C19	1.383292
C17	H29	1.094910
C17	H30	1.094666
C18	C20	1.384402
C19	C20	1.382806
C19	H31	1.081401
C20	H32	1.080314
C21	C22	1.517372
C21	H33	1.090389
C21	H34	1.094814
C22	H35	1.089584
C22	H37	1.090330
C22	H36	1.090791

Total SCF energy

	Value	Units
Total Energy	-1819.66989460	Eh
Nuclear Repulsion	1921.87076260	Eh
Electronic Energy	-3741.54065720	Eh
One Electron Energy	-6314.39347135	Eh
Two Electron Energy	2572.85281415	Eh
Potential Energy	-3634.23649212	Eh
Kinetic Energy	1814.56659752	Eh
Virial Ratio	2.00281241
Dispersion correction	-0.015711722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.26214	-48.87514	1.38700
y	4.26584	-4.80445	-0.53861
z	-3.12012	2.87398	-0.24614
μ [Debye]			3.83336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6698946	Eh
Final Single Point Energy	-1819.68560632
Nuclear Repulsion	1921.8707626	Eh
Dispersion correction	-0.015711722	Eh

Report data

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