etobenzanid_CONF92_octanol

Title:	etobenzanid_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379470
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_CONF92_octanol
Cl	-2.257004	-1.522418	1.146835
Cl	-5.344714	-1.686765	1.329365
O	5.147737	0.737052	-0.602410
O	5.524480	-1.146986	0.590153
O	-0.776113	2.724640	-1.442335
N	-1.217881	0.766036	-0.361016
C	1.057494	1.366019	-0.826332
C	3.805773	0.864463	-0.670508
C	-2.606125	0.739538	-0.316747
C	1.974630	2.417852	-0.824223
C	1.545517	0.063654	-0.768349
C	-0.389462	1.694085	-0.921297
C	3.328540	2.174063	-0.737233
C	2.904394	-0.196796	-0.688048
C	-3.223220	-0.311713	0.381931
C	-3.426226	1.688577	-0.929452
C	5.731856	-0.530801	-0.638925
C	-4.607130	-0.393138	0.464684
C	-4.803496	1.588274	-0.836904
C	-5.409675	0.556683	-0.143354
C	6.126686	-2.426100	0.672191
C	5.722702	-3.075606	1.973163
H	1.628039	3.441432	-0.878088
H	0.875842	-0.787261	-0.805463
H	4.030300	2.998493	-0.723749
H	3.227983	-1.226669	-0.639013
H	-0.757637	0.026340	0.147712
H	-2.995070	2.508283	-1.477938
H	5.325663	-1.131780	-1.467230
H	6.797479	-0.355901	-0.829009
H	-5.417391	2.336894	-1.319287
H	-6.486210	0.487441	-0.074106
H	5.812640	-3.052734	-0.172970
H	7.218958	-2.334659	0.613472
H	6.027481	-2.476909	2.832485
H	6.203240	-4.050194	2.060227
H	4.644218	-3.229328	2.024518

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	1.727558
Cl2	C18	1.721968
O3	C17	1.396417
O3	C8	1.349718
O4	C21	1.416162
O4	C17	1.390439
O5	C12	1.217794
N6	C9	1.389202
N6	C12	1.364356
N6	H27	1.008850
C7	C12	1.486717
C7	C11	1.392007
C7	C10	1.395527
C8	C14	1.392502
C8	C13	1.395441
C9	C16	1.395940
C9	C15	1.405022
C10	H23	1.082009
C10	C13	1.378431
C11	H24	1.083466
C11	C14	1.385940
C13	H25	1.082744
C14	H26	1.080626
C15	C18	1.388771
C16	H28	1.076406
C16	C19	1.384015
C17	H29	1.101026
C17	H30	1.096483
C18	C20	1.384178
C19	H31	1.081662
C19	C20	1.382984
C20	H32	1.080980
C21	C22	1.509168
C21	H33	1.097995
C21	H34	1.097665
C22	H35	1.090762
C22	H37	1.090594
C22	H36	1.090100

Solvation input


CPCM Dielectric	-0.02697784Eh
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	-1819.69000421	Eh
Nuclear Repulsion	1923.77374828	Eh
Electronic Energy	-3743.46375249	Eh
One Electron Energy	-6318.55207577	Eh
Two Electron Energy	2575.08832328	Eh
Potential Energy	-3634.21202826	Eh
Kinetic Energy	1814.52202406	Eh
Virial Ratio	2.00284812
Dispersion correction	-0.015277466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.20853	-42.82665	1.38188
y	-2.13739	0.44563	-1.69177
z	-4.04466	3.79226	-0.25240
μ [Debye]			5.58928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69000421	Eh
Final Single Point Energy	-1819.70528167
CPCM Dielectric	-0.02697784	Eh
Nuclear Repulsion	1923.77374828	Eh
Dispersion correction	-0.015277466	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License