etobenzanid_CONF13_water

Title:	etobenzanid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379460
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_CONF13_water
Cl	-3.099444	-1.913980	0.032751
Cl	-6.135771	-1.330698	-0.133939
O	4.747540	-1.227873	0.244537
O	6.373422	0.443131	0.190307
O	-0.375291	2.499629	0.159949
N	-1.371116	0.453538	0.025806
C	1.021818	0.594175	0.154624
C	3.567783	-0.570548	0.247524
C	-2.720996	0.773465	-0.071025
C	2.092975	1.257086	0.746691
C	1.250496	-0.665637	-0.402136
C	-0.293493	1.282133	0.111169
C	3.354383	0.689837	0.805179
C	2.505092	-1.238289	-0.361615
C	-3.649705	-0.280224	-0.067917
C	-3.210332	2.076171	-0.177094
C	5.880037	-0.656597	0.872323
C	-5.012757	-0.025367	-0.149966
C	-4.572018	2.309138	-0.260992
C	-5.486657	1.271990	-0.243077
C	7.045175	0.162799	-1.036550
C	8.423140	-0.431902	-0.841506
H	1.949725	2.236676	1.182886
H	0.462233	-1.213300	-0.903581
H	4.145318	1.250709	1.281466
H	2.670098	-2.210512	-0.807674
H	-1.165900	-0.531336	0.102081
H	-2.535439	2.913861	-0.191505
H	5.635668	-0.328515	1.885523
H	6.596523	-1.479016	0.930032
H	-4.925359	3.328015	-0.339675
H	-6.548459	1.464025	-0.303760
H	6.436107	-0.485150	-1.674398
H	7.124935	1.123428	-1.545865
H	8.393234	-1.419218	-0.379258
H	9.053727	0.215181	-0.231106
H	8.904209	-0.545995	-1.813450

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	1.726870
Cl2	C18	1.722006
O3	C17	1.415281
O3	C8	1.350523
O4	C21	1.426540
O4	C17	1.384910
O5	C12	1.221215
N6	C9	1.390649
N6	H27	1.008914
N6	C12	1.362031
C7	C11	1.396210
C7	C12	1.484997
C7	C10	1.391895
C8	C14	1.395077
C8	C13	1.394664
C9	C16	1.395616
C9	C15	1.404554
C10	H23	1.081843
C10	C13	1.384320
C11	H24	1.082931
C11	C14	1.379704
C13	H25	1.080280
C14	H26	1.082318
C15	C18	1.389099
C16	H28	1.075831
C16	C19	1.384016
C17	H30	1.092271
C17	H29	1.092670
C18	C20	1.384336
C19	H31	1.081273
C19	C20	1.382954
C20	H32	1.080733
C21	C22	1.513439
C21	H34	1.090216
C21	H33	1.094373
C22	H36	1.090387
C22	H35	1.090578
C22	H37	1.090468

Solvation input


CPCM Dielectric	-0.03054830Eh
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	-1819.68208531	Eh
Nuclear Repulsion	1910.78952677	Eh
Electronic Energy	-3730.47161208	Eh
One Electron Energy	-6292.77867677	Eh
Two Electron Energy	2562.30706468	Eh
Potential Energy	-3634.19386640	Eh
Kinetic Energy	1814.51178109	Eh
Virial Ratio	2.00284942
Dispersion correction	-0.015633132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.07861	-54.63409	1.44453
y	8.37557	-9.43746	-1.06188
z	-2.33389	2.21163	-0.12226
μ [Debye]			4.56761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68208531	Eh
Final Single Point Energy	-1819.69771845
CPCM Dielectric	-0.0305483	Eh
Nuclear Repulsion	1910.78952677	Eh
Dispersion correction	-0.015633132	Eh

Report data

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