etobenzanid_CONF31_octanol

Title:	etobenzanid_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379495
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_CONF31_octanol
Cl	-3.587308	0.146186	-2.156659
Cl	-4.976669	-2.065875	-0.438058
O	3.720392	-1.544046	0.765550
O	5.745933	-0.410766	1.024263
O	0.049498	3.225215	-1.164874
N	-1.577011	1.747091	-0.717340
C	0.756041	1.142322	-0.308080
C	2.800811	-0.612556	0.439432
C	-2.158047	0.733142	0.052699
C	0.671439	-0.215842	-0.615073
C	1.886702	1.606155	0.353950
C	-0.266545	2.123946	-0.747210
C	1.682517	-1.081913	-0.252578
C	2.901392	0.745211	0.739478
C	-3.142898	-0.080918	-0.511434
C	-1.801283	0.536554	1.382776
C	4.793674	-1.208057	1.622507
C	-3.750680	-1.072679	0.251479
C	-2.391913	-0.470737	2.123889
C	-3.372010	-1.276448	1.567967
C	6.533546	-1.052188	0.028881
C	7.596305	-0.087876	-0.437314
H	-0.175965	-0.608582	-1.162509
H	1.983817	2.658985	0.586521
H	1.612989	-2.133049	-0.503077
H	3.759617	1.157723	1.250059
H	-2.207969	2.384826	-1.187683
H	-1.063561	1.182676	1.839008
H	4.426787	-0.674442	2.504124
H	5.204455	-2.174676	1.932734
H	-2.102416	-0.617828	3.155396
H	-3.845723	-2.052011	2.153786
H	6.992388	-1.957911	0.444877
H	5.913515	-1.362692	-0.818698
H	8.248666	0.219015	0.381229
H	7.157198	0.805686	-0.882980
H	8.215784	-0.566105	-1.196282

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	1.719256
Cl2	C18	1.721903
O3	C17	1.413930
O3	C8	1.348946
O4	C17	1.378538
O4	C21	1.422161
O5	C12	1.219475
N6	C12	1.363904
N6	H27	1.012935
N6	C9	1.399520
C7	C12	1.483948
C7	C10	1.394995
C7	C11	1.389899
C8	C13	1.396336
C8	C14	1.394158
C9	C16	1.391054
C9	C15	1.396736
C10	H23	1.082601
C10	C13	1.379768
C11	H24	1.082576
C11	C14	1.385443
C13	H25	1.082807
C14	H26	1.080467
C15	C18	1.391052
C16	H28	1.081598
C16	C19	1.383014
C17	H30	1.095141
C17	H29	1.093892
C18	C20	1.384938
C19	H31	1.081412
C19	C20	1.385211
C20	H32	1.081243
C21	H33	1.097234
C21	H34	1.095099
C21	C22	1.508871
C22	H37	1.090179
C22	H35	1.090766
C22	H36	1.090819

Solvation input


CPCM Dielectric	-0.02917397Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68763084	Eh
Nuclear Repulsion	1980.87470970	Eh
Electronic Energy	-3800.56234054	Eh
One Electron Energy	-6432.71006149	Eh
Two Electron Energy	2632.14772095	Eh
Potential Energy	-3634.21583421	Eh
Kinetic Energy	1814.52820337	Eh
Virial Ratio	2.00284340
Dispersion correction	-0.017673624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.21115	-51.43238	0.77878
y	0.11635	-1.73878	-1.62242
z	11.96739	-10.12747	1.83992
μ [Debye]			6.54189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68763084	Eh
Final Single Point Energy	-1819.70530447
CPCM Dielectric	-0.02917397	Eh
Nuclear Repulsion	1980.8747097	Eh
Dispersion correction	-0.017673624	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License