etobenzanid_CONF16_water

Title:	etobenzanid_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379459
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_CONF16_water
Cl	-2.905571	-1.911506	-0.120142
Cl	-5.952997	-1.502016	-0.476774
O	4.822390	-0.754048	0.991768
O	6.170962	0.135937	-0.692214
O	-0.459683	2.656431	0.215251
N	-1.335637	0.554260	0.143514
C	1.028083	0.840009	0.474497
C	3.620996	-0.169977	0.794928
C	-2.697075	0.795359	-0.008410
C	1.236605	-0.428853	1.019912
C	2.142252	1.594298	0.117064
C	-0.313537	1.445513	0.275315
C	2.513502	-0.926036	1.180836
C	3.428025	1.101861	0.257316
C	-3.551955	-0.310927	-0.147347
C	-3.267800	2.069088	-0.028374
C	6.010930	-0.055168	0.669652
C	-4.920674	-0.134352	-0.305096
C	-4.634357	2.223618	-0.184243
C	-5.474125	1.134018	-0.325664
C	6.504327	-1.025615	-1.451025
C	7.952916	-1.438264	-1.297639
H	0.411378	-1.043987	1.357350
H	2.014010	2.583040	-0.302564
H	2.661505	-1.905661	1.616666
H	4.251512	1.723577	-0.061923
H	-1.065155	-0.417080	0.113220
H	-2.650546	2.944073	0.074846
H	6.015570	0.932092	1.138139
H	6.805398	-0.661423	1.110872
H	-5.051268	3.221112	-0.196976
H	-6.540026	1.262647	-0.449215
H	5.840299	-1.858582	-1.201526
H	6.301994	-0.759602	-2.488815
H	8.628650	-0.626110	-1.567308
H	8.159083	-2.277957	-1.962113
H	8.191059	-1.762399	-0.284042

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	1.726385
Cl2	C18	1.722112
O3	C17	1.415916
O3	C8	1.350271
O4	C17	1.384489
O4	C21	1.426930
O5	C12	1.221183
N6	C9	1.390943
N6	H27	1.008752
N6	C12	1.362495
C7	C12	1.485346
C7	C10	1.396771
C7	C11	1.392150
C8	C14	1.394215
C8	C13	1.395383
C9	C15	1.404988
C9	C16	1.395891
C10	H23	1.083168
C10	C13	1.379693
C11	H24	1.081732
C11	C14	1.383971
C13	H25	1.082367
C14	H26	1.080081
C15	C18	1.389048
C16	H28	1.075758
C16	C19	1.384071
C17	H30	1.092428
C17	H29	1.092787
C18	C20	1.384014
C19	H31	1.081190
C19	C20	1.382909
C20	H32	1.080720
C21	H33	1.094083
C21	C22	1.514007
C21	H34	1.090280
C22	H36	1.090465
C22	H37	1.090484
C22	H35	1.090382

Solvation input


CPCM Dielectric	-0.03016368Eh
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	-1819.68202050	Eh
Nuclear Repulsion	1914.48235368	Eh
Electronic Energy	-3734.16437418	Eh
One Electron Energy	-6300.15520066	Eh
Two Electron Energy	2565.99082648	Eh
Potential Energy	-3634.19138660	Eh
Kinetic Energy	1814.50936610	Eh
Virial Ratio	2.00285072
Dispersion correction	-0.015643462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.45723	-51.98635	1.47088
y	5.83890	-6.91719	-1.07829
z	-2.05043	2.12635	0.07592
μ [Debye]			4.63972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6820205	Eh
Final Single Point Energy	-1819.69766396
CPCM Dielectric	-0.03016368	Eh
Nuclear Repulsion	1914.48235368	Eh
Dispersion correction	-0.015643462	Eh

Report data

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