Benzoximate_CONF45_octanol

Title:	Benzoximate_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352286
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_CONF45_octanol
Cl	1.769263	2.775634	-2.690081
O	0.302821	0.331642	-2.051810
O	1.734363	-0.074529	2.412786
O	-1.117050	-1.005540	0.164034
O	1.992118	-2.377398	0.600861
O	-1.346342	0.433718	1.858409
N	0.643702	-2.277433	0.548854
C	1.044862	0.125677	0.203977
C	1.031655	0.791862	-1.018557
C	1.799777	0.623104	1.275363
C	0.239468	-1.096950	0.360050
C	1.773878	1.961452	-1.167118
C	2.534938	1.792074	1.109353
C	2.510218	2.455658	-0.107593
C	-3.245721	-0.094278	0.522833
C	-1.829740	-0.164855	0.935994
C	-3.783634	-0.948101	-0.440177
C	-4.059893	0.855027	1.139580
C	0.755153	-0.861113	-2.698297
C	2.462463	0.376843	3.539956
C	-5.125546	-0.854031	-0.772446
C	-5.396683	0.952704	0.793192
C	-5.931647	0.095650	-0.159862
C	2.381532	-3.743042	0.733810
C	2.162709	-4.541977	-0.529316
H	3.123078	2.208317	1.914956
H	3.086549	3.363348	-0.226989
H	-3.171767	-1.695326	-0.926307
H	-3.648532	1.521405	1.886198
H	0.874411	-0.649908	-3.761547
H	0.015503	-1.653683	-2.579654
H	1.711989	-1.206144	-2.303062
H	2.250287	-0.327626	4.340722
H	2.146217	1.373280	3.857669
H	3.539073	0.382151	3.353305
H	-5.542047	-1.523529	-1.513343
H	-6.022692	1.696121	1.268666
H	-6.978051	0.169398	-0.426796
H	1.861034	-4.195463	1.582534
H	3.442306	-3.695525	0.981624
H	2.705102	-4.111942	-1.372604
H	2.527572	-5.559519	-0.382317
H	1.106339	-4.605512	-0.792805

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	1.726942
O2	C9	1.345590
O2	C19	1.430110
O3	C10	1.335927
O3	C20	1.415761
O4	C16	1.345586
O4	C11	1.373652
O5	C24	1.426290
O5	N7	1.353116
O6	C16	1.201171
N7	C11	1.261979
C8	C10	1.401855
C8	C9	1.392324
C8	C11	1.472357
C9	C12	1.393164
C10	C13	1.390867
C12	C14	1.381676
C13	C14	1.386331
C13	H26	1.080816
C14	H27	1.081811
C15	C16	1.476714
C15	C18	1.394429
C15	C17	1.394902
C17	C21	1.385633
C17	H28	1.081226
C18	C22	1.384389
C18	H29	1.081996
C19	H31	1.090562
C19	H30	1.090564
C19	H32	1.091234
C20	H34	1.092630
C20	H35	1.092683
C20	H33	1.087438
C21	H36	1.081956
C21	C23	1.388147
C22	H37	1.081957
C22	C23	1.388899
C23	H38	1.082430
C24	H40	1.090372
C24	H39	1.093588
C24	C25	1.510519
C25	H41	1.090988
C25	H42	1.090929
C25	H43	1.090587

Solvation input


CPCM Dielectric	-0.03068571Eh
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	-1587.87723584	Eh
Nuclear Repulsion	2412.23540165	Eh
Electronic Energy	-4000.11263749	Eh
One Electron Energy	-6971.87521051	Eh
Two Electron Energy	2971.76257302	Eh
Potential Energy	-3170.43956102	Eh
Kinetic Energy	1582.56232517	Eh
Virial Ratio	2.00335842
Dispersion correction	-0.021633360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71040	-1.23256	0.47784
y	-20.17552	19.39976	-0.77576
z	7.83889	-7.55768	0.28121
μ [Debye]			2.42367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87723584	Eh
Final Single Point Energy	-1587.8988692
CPCM Dielectric	-0.03068571	Eh
Nuclear Repulsion	2412.23540165	Eh
Dispersion correction	-0.021633360	Eh

Report data

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