Benzoximate_CONF47_octanol

Title:	Benzoximate_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H18ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Benzoximate_CONF47_octanol
Cl	4.120520	1.552292	-1.691267
O	2.400074	-0.776464	-1.195966
O	-0.579869	1.324838	1.771543
O	-1.203718	-0.978131	0.370083
O	1.913061	-2.037185	1.270336
O	-1.293814	0.327541	-1.451130
N	0.606229	-2.070138	0.919556
C	0.902658	0.296032	0.311506
C	2.011174	0.330623	-0.532115
C	0.504438	1.453971	0.994856
C	0.159783	-0.960574	0.507351
C	2.724046	1.518865	-0.673306
C	1.223028	2.632806	0.837742
C	2.333873	2.655031	0.009696
C	-3.297765	-0.161010	-0.268489
C	-1.844919	-0.218008	-0.533440
C	-3.880823	-0.784235	0.834927
C	-4.096664	0.551670	-1.162329
C	1.879704	-0.920220	-2.515512
C	-1.065293	2.458155	2.469621
C	-5.249035	-0.696423	1.033885
C	-5.462578	0.638181	-0.955978
C	-6.040615	0.013746	0.141745
C	2.403737	-3.361570	1.456576
C	2.606975	-4.103563	0.155142
H	0.943529	3.538813	1.356439
H	2.895080	3.573089	-0.101949
H	-3.279736	-1.338269	1.542505
H	-3.651586	1.038470	-2.020078
H	2.353128	-1.802595	-2.943206
H	2.112611	-0.057682	-3.145000
H	0.798345	-1.070929	-2.505576
H	-1.350090	3.263298	1.787929
H	-0.334550	2.834480	3.189573
H	-1.950112	2.126935	3.008212
H	-5.697460	-1.182690	1.890056
H	-6.077509	1.192493	-1.652657
H	-7.109098	0.079980	0.301634
H	1.732546	-3.912981	2.121528
H	3.352890	-3.228510	1.977104
H	1.669823	-4.232556	-0.388716
H	3.317709	-3.589721	-0.493218
H	3.006053	-5.097289	0.363196

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	C12	1.728439
O2	C19	1.425711
O2	C9	1.348178
O3	C20	1.416812
O3	C10	1.340015
O4	C11	1.370506
O4	C16	1.343607
O5	N7	1.353493
O5	C24	1.424586
O6	C16	1.201456
N7	C11	1.265053
C8	C9	1.393449
C8	C11	1.472847
C8	C10	1.402273
C9	C12	1.392853
C10	C13	1.389499
C12	C14	1.381883
C13	C14	1.385688
C13	H26	1.080747
C14	H27	1.081780
C15	C16	1.477907
C15	C17	1.394953
C15	C18	1.394669
C17	H28	1.081169
C17	C21	1.385388
C18	H29	1.082036
C18	C22	1.384119
C19	H31	1.092919
C19	H30	1.088870
C19	H32	1.091856
C20	H34	1.092674
C20	H33	1.092734
C20	H35	1.087516
C21	H36	1.081929
C21	C23	1.388111
C22	H37	1.082018
C22	C23	1.388899
C23	H38	1.082408
C24	H40	1.090663
C24	H39	1.093944
C24	C25	1.511817
C25	H43	1.090890
C25	H42	1.090664
C25	H41	1.091180

Solvation input


CPCM Dielectric	-0.02838705Eh
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	-1587.87660094	Eh
Nuclear Repulsion	2427.93471224	Eh
Electronic Energy	-4015.81131318	Eh
One Electron Energy	-7003.15818962	Eh
Two Electron Energy	2987.34687644	Eh
Potential Energy	-3170.43275108	Eh
Kinetic Energy	1582.55615014	Eh
Virial Ratio	2.00336193
Dispersion correction	-0.022519914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18223	10.43253	-1.74970
y	-9.50663	10.47736	0.97073
z	6.53051	-5.53591	0.99460
μ [Debye]			5.67965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87660094	Eh
Final Single Point Energy	-1587.89912086
CPCM Dielectric	-0.02838705	Eh
Nuclear Repulsion	2427.93471224	Eh
Dispersion correction	-0.022519914	Eh

Report data

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