etobenzanid_CONF12_gas

Title:	etobenzanid_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379535
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_CONF12_gas
Cl	-2.392246	-1.828492	0.315024
Cl	-5.492712	-1.921878	0.345550
O	5.126593	0.580999	-0.499435
O	5.398247	-1.710716	-0.148039
O	-0.691926	3.007542	-0.494671
N	-1.234689	0.824235	-0.112229
C	1.070905	1.435664	-0.399766
C	3.793363	0.784610	-0.485894
C	-2.622429	0.842784	-0.105209
C	1.491268	0.152275	-0.729991
C	2.043717	2.399162	-0.133677
C	-0.358434	1.852489	-0.350999
C	2.835103	-0.185174	-0.769514
C	3.383148	2.079637	-0.166379
C	-3.296806	-0.372936	0.091279
C	-3.384842	1.997152	-0.288189
C	5.647176	-0.637275	-0.971576
C	-4.683871	-0.423963	0.104588
C	-4.766202	1.925488	-0.276285
C	-5.429204	0.728041	-0.080368
C	6.025103	-1.658766	1.121160
C	5.794367	-2.974720	1.825601
H	0.776957	-0.619108	-0.993212
H	1.738388	3.409563	0.101866
H	3.107780	-1.203360	-1.003925
H	4.132156	2.830714	0.047467
H	-0.821998	-0.061589	0.128454
H	-2.893777	2.943789	-0.435499
H	5.224318	-0.884931	-1.950813
H	6.720968	-0.443361	-1.080008
H	-5.338248	2.831846	-0.420417
H	-6.508257	0.678568	-0.068970
H	7.101476	-1.473079	1.001491
H	5.622250	-0.836464	1.721476
H	4.730553	-3.164196	1.966523
H	6.262958	-2.955645	2.809221
H	6.219335	-3.807117	1.265490

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	1.728275
Cl2	C18	1.719313
O3	C8	1.348756
O3	C17	1.406455
O4	C21	1.416515
O4	C17	1.375665
O5	C12	1.210787
N6	C12	1.371911
N6	C9	1.387882
N6	H27	1.006442
C7	C12	1.489675
C7	C10	1.390266
C7	C11	1.394810
C8	C14	1.395515
C8	C13	1.392546
C9	C16	1.395464
C9	C15	1.404054
C10	H23	1.083770
C10	C13	1.386119
C11	H24	1.081488
C11	C14	1.377404
C13	H25	1.079817
C14	H26	1.082063
C15	C18	1.388067
C16	C19	1.383269
C16	H28	1.076553
C17	H30	1.096535
C17	H29	1.095010
C18	C20	1.384501
C19	H31	1.081432
C19	C20	1.382691
C20	H32	1.080247
C21	H34	1.094920
C21	C22	1.510368
C21	H33	1.098808
C22	H37	1.089590
C22	H35	1.089707
C22	H36	1.089702

Total SCF energy

	Value	Units
Total Energy	-1819.67214000	Eh
Nuclear Repulsion	1931.07265205	Eh
Electronic Energy	-3750.74479205	Eh
One Electron Energy	-6332.72582732	Eh
Two Electron Energy	2581.98103527	Eh
Potential Energy	-3634.24361287	Eh
Kinetic Energy	1814.57147287	Eh
Virial Ratio	2.00281095
Dispersion correction	-0.015667371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.98901	-43.73097	1.25804
y	2.43926	-2.99344	-0.55417
z	2.42143	-2.25757	0.16386
μ [Debye]			3.51892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67214	Eh
Final Single Point Energy	-1819.68780737
Nuclear Repulsion	1931.07265205	Eh
Dispersion correction	-0.015667371	Eh

Report data

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