etobenzanid_CONF67_octanol

Title:	etobenzanid_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379480
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_CONF67_octanol
Cl	-2.684392	-1.891904	0.262796
Cl	-5.780654	-1.820658	0.241463
O	4.988410	0.344255	0.198626
O	6.815879	-0.858112	0.755169
O	-0.732487	2.862920	-0.485502
N	-1.373747	0.704613	-0.131654
C	0.964675	1.264774	-0.114631
C	3.671990	0.585731	0.129511
C	-2.760853	0.793614	-0.143645
C	1.953721	2.028054	-0.740891
C	1.359801	0.169289	0.646897
C	-0.448702	1.700028	-0.259534
C	3.284517	1.691177	-0.633429
C	2.697350	-0.173934	0.775248
C	-3.501681	-0.387307	0.032103
C	-3.465099	1.986640	-0.317488
C	5.448581	-0.835475	0.847494
C	-4.890442	-0.362094	0.026181
C	-4.848879	1.990956	-0.317238
C	-5.576609	0.827170	-0.149137
C	7.356936	-1.205879	-0.518328
C	7.245172	-2.682892	-0.832145
H	1.677489	2.888550	-1.335886
H	0.637741	-0.426527	1.192372
H	4.039031	2.280652	-1.138923
H	2.955194	-1.022581	1.393711
H	-1.002600	-0.231404	-0.070304
H	-2.936390	2.913500	-0.457271
H	5.196985	-0.801845	1.911778
H	4.966593	-1.710574	0.390564
H	-5.370247	2.928624	-0.455418
H	-6.657452	0.838941	-0.154461
H	6.900206	-0.609226	-1.314188
H	8.407209	-0.916179	-0.468747
H	6.212214	-3.010885	-0.955753
H	7.709610	-3.292108	-0.055746
H	7.761744	-2.889050	-1.770758

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	1.727713
Cl2	C18	1.722275
O3	C17	1.422867
O3	C8	1.340168
O4	C17	1.370598
O4	C21	1.426702
O5	C12	1.218160
N6	H27	1.008782
N6	C9	1.390010
N6	C12	1.364886
C7	C12	1.485960
C7	C11	1.391451
C7	C10	1.397501
C8	C14	1.394271
C8	C13	1.397935
C9	C15	1.405094
C9	C16	1.396243
C10	H23	1.082024
C10	C13	1.376972
C11	H24	1.083471
C11	C14	1.386836
C13	H25	1.082726
C14	H26	1.081287
C15	C18	1.389002
C16	C19	1.383787
C16	H28	1.076170
C17	H29	1.094135
C17	H30	1.098588
C18	C20	1.384164
C19	C20	1.382840
C19	H31	1.081730
C20	H32	1.080920
C21	H34	1.090623
C21	C22	1.514114
C21	H33	1.094527
C22	H35	1.090807
C22	H37	1.091028
C22	H36	1.090707

Solvation input


CPCM Dielectric	-0.02703873Eh
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	-1819.68959110	Eh
Nuclear Repulsion	1903.39942464	Eh
Electronic Energy	-3723.08901574	Eh
One Electron Energy	-6277.42625558	Eh
Two Electron Energy	2554.33723984	Eh
Potential Energy	-3634.20426889	Eh
Kinetic Energy	1814.51467779	Eh
Virial Ratio	2.00285195
Dispersion correction	-0.015230628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.49200	-48.72854	0.76346
y	2.10010	-3.58167	-1.48157
z	-3.80219	3.62476	-0.17743
μ [Debye]			4.26037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6895911	Eh
Final Single Point Energy	-1819.70482173
CPCM Dielectric	-0.02703873	Eh
Nuclear Repulsion	1903.39942464	Eh
Dispersion correction	-0.015230628	Eh

Report data

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