etobenzanid_CONF54_water

Title:	etobenzanid_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379438
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_CONF54_water
Cl	-3.031524	-1.910434	-0.056351
Cl	-6.094122	-1.499034	0.004331
O	4.737800	-0.852299	-0.113367
O	6.952059	-1.001136	-0.525319
O	-0.547158	2.644930	-0.226810
N	-1.436367	0.552344	-0.063903
C	0.948757	0.819042	-0.089896
C	3.538997	-0.248048	-0.116711
C	-2.804987	0.797473	-0.032392
C	1.213001	-0.432300	0.474273
C	2.011365	1.531312	-0.637918
C	-0.401375	1.436742	-0.125708
C	2.487056	-0.958193	0.465797
C	3.294563	1.011928	-0.662997
C	-3.672482	-0.307907	-0.028636
C	-3.371149	2.072713	0.003829
C	5.872678	-0.151368	-0.611105
C	-5.049581	-0.129765	0.001884
C	-4.746254	2.228925	0.036726
C	-5.599219	1.140214	0.033464
C	7.515772	-1.165343	0.777449
C	8.351752	0.017652	1.216873
H	0.435029	-1.013078	0.954400
H	1.843184	2.506231	-1.075670
H	2.676745	-1.925292	0.913421
H	4.080978	1.598009	-1.118242
H	-1.174885	-0.421087	-0.098199
H	-2.746031	2.948517	0.006922
H	5.729902	0.091133	-1.667419
H	6.004809	0.776597	-0.041258
H	-5.159768	3.227638	0.064408
H	-6.671739	1.271501	0.056668
H	6.737403	-1.379946	1.515427
H	8.140686	-2.055869	0.707699
H	8.819911	-0.211558	2.174479
H	7.757851	0.921472	1.356414
H	9.145327	0.232882	0.500831

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	1.726177
Cl2	C18	1.722199
O3	C17	1.423726
O3	C8	1.342482
O4	C17	1.376419
O4	C21	1.428965
O5	C12	1.221144
N6	H27	1.008522
N6	C9	1.390756
N6	C12	1.362787
C7	C12	1.485157
C7	C10	1.397844
C7	C11	1.391687
C8	C13	1.396496
C8	C14	1.394889
C9	C15	1.405143
C9	C16	1.395739
C10	H23	1.083081
C10	C13	1.378351
C11	H24	1.081840
C11	C14	1.384553
C13	H25	1.082418
C14	H26	1.081290
C15	C18	1.388909
C16	H28	1.076018
C16	C19	1.384340
C17	H30	1.096952
C17	H29	1.093156
C18	C20	1.384177
C19	C20	1.383059
C19	H31	1.081290
C20	H32	1.080775
C21	H34	1.090146
C21	H33	1.093858
C21	C22	1.513748
C22	H37	1.090322
C22	H36	1.090450
C22	H35	1.090284

Solvation input


CPCM Dielectric	-0.03276651Eh
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	-1819.68063078	Eh
Nuclear Repulsion	1897.08655189	Eh
Electronic Energy	-3716.76718267	Eh
One Electron Energy	-6264.99766623	Eh
Two Electron Energy	2548.23048356	Eh
Potential Energy	-3634.18901644	Eh
Kinetic Energy	1814.50838566	Eh
Virial Ratio	2.00285049
Dispersion correction	-0.015191332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.34639	-54.13432	1.21208
y	10.81313	-10.84704	-0.03390
z	4.17276	-3.59980	0.57296
μ [Debye]			3.40882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68063078	Eh
Final Single Point Energy	-1819.69582211
CPCM Dielectric	-0.03276651	Eh
Nuclear Repulsion	1897.08655189	Eh
Dispersion correction	-0.015191332	Eh

Report data

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