Benzoximate_CONF50_octanol

Title:	Benzoximate_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352282
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_CONF50_octanol
Cl	2.365753	2.496094	2.545919
O	0.827511	0.023966	2.045164
O	1.208870	0.035569	-2.631024
O	-1.007622	-1.171652	0.151012
O	1.932307	-2.376388	-1.135039
O	-1.647924	0.382208	-1.319977
N	0.623443	-2.339222	-0.782188
C	1.058851	0.034431	-0.312989
C	1.316247	0.606473	0.928288
C	1.537853	0.636534	-1.484449
C	0.258225	-1.200800	-0.378304
C	2.064403	1.778360	1.002990
C	2.289121	1.803447	-1.392547
C	2.542868	2.367722	-0.151682
C	-3.092528	-0.143630	0.494855
C	-1.871555	-0.254704	-0.326352
C	-3.356044	-0.995254	1.567354
C	-3.999744	0.864402	0.170861
C	1.703968	-0.924632	2.653118
C	1.654301	0.594625	-3.853345
C	-4.521068	-0.838012	2.300891
C	-5.155175	1.023930	0.915130
C	-5.418710	0.170794	1.978843
C	2.244824	-3.615726	-1.764659
C	1.676770	-3.726263	-3.160478
H	2.673619	2.297712	-2.273450
H	3.122792	3.279059	-0.093278
H	-2.665820	-1.783981	1.833326
H	-3.797507	1.531155	-0.656700
H	1.946810	-1.742143	1.970176
H	1.178757	-1.329072	3.515794
H	2.632365	-0.458589	2.990161
H	1.250098	-0.035507	-4.641998
H	2.744671	0.594672	-3.926439
H	1.282997	1.612652	-3.995500
H	-4.727094	-1.503993	3.128254
H	-5.850901	1.813946	0.665913
H	-6.324582	0.293026	2.558443
H	1.910412	-4.445783	-1.135821
H	3.334950	-3.635411	-1.789299
H	1.976857	-4.678789	-3.599395
H	0.586717	-3.692929	-3.158795
H	2.047335	-2.929648	-3.807533

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	1.728174
O2	C19	1.427453
O2	C9	1.351144
O3	C20	1.415988
O3	C10	1.335673
O4	C11	1.372368
O4	C16	1.347238
O5	C24	1.424797
O5	N7	1.356101
O6	C16	1.201232
N7	C11	1.261947
C8	C11	1.473453
C8	C10	1.401531
C8	C9	1.390774
C9	C12	1.392349
C10	C13	1.390876
C12	C14	1.381862
C13	C14	1.386557
C13	H26	1.080799
C14	H27	1.081785
C15	C18	1.394325
C15	C17	1.394618
C15	C16	1.475633
C17	H28	1.081314
C17	C21	1.385670
C18	H29	1.081812
C18	C22	1.383621
C19	H30	1.092569
C19	H32	1.092115
C19	H31	1.087947
C20	H33	1.087391
C20	H35	1.092911
C20	H34	1.092817
C21	H36	1.081900
C21	C23	1.388224
C22	H37	1.081790
C22	C23	1.388804
C23	H38	1.082350
C24	H39	1.093738
C24	H40	1.090582
C24	C25	1.511031
C25	H43	1.091143
C25	H41	1.090874
C25	H42	1.090564

Solvation input


CPCM Dielectric	-0.03066601Eh
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	-1587.87924857	Eh
Nuclear Repulsion	2420.08791506	Eh
Electronic Energy	-4007.96716363	Eh
One Electron Energy	-6987.70385338	Eh
Two Electron Energy	2979.73668974	Eh
Potential Energy	-3170.44619165	Eh
Kinetic Energy	1582.56694308	Eh
Virial Ratio	2.00335677
Dispersion correction	-0.021738936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38137	0.92695	0.54559
y	-15.98662	15.70328	-0.28334
z	-15.57637	15.07366	-0.50271
μ [Debye]			2.01856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87924857	Eh
Final Single Point Energy	-1587.90098751
CPCM Dielectric	-0.03066601	Eh
Nuclear Repulsion	2420.08791506	Eh
Dispersion correction	-0.021738936	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License