Benzoximate_CONF111_octanol

Title:	Benzoximate_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352291
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_CONF111_octanol
Cl	1.282502	3.271438	-2.257212
O	-0.143179	0.698260	-1.985591
O	2.148931	-0.845670	1.803177
O	-1.159677	-1.114092	0.021949
O	1.879892	-2.595257	-0.524037
O	-0.970874	-0.175735	2.039380
N	0.557516	-2.474445	-0.263890
C	1.036676	-0.066489	-0.081558
C	0.816368	0.900075	-1.057333
C	2.024080	0.123822	0.894937
C	0.198946	-1.278302	-0.080991
C	1.581315	2.063349	-1.058652
C	2.785504	1.288284	0.874856
C	2.554128	2.251574	-0.094937
C	-3.069957	-0.092646	0.919389
C	-1.644861	-0.440957	1.080506
C	-3.691017	0.607505	1.952986
C	-3.795273	-0.425726	-0.223939
C	0.309558	0.061070	-3.178510
C	3.151256	-0.732080	2.795755
C	-5.021894	0.971687	1.844629
C	-5.128961	-0.062321	-0.324133
C	-5.743027	0.636450	0.706155
C	2.242459	-3.969034	-0.637092
C	3.717047	-4.022345	-0.945905
H	3.552320	1.472340	1.614002
H	3.146079	3.157065	-0.091232
H	-3.134229	0.873304	2.841507
H	-3.336495	-0.966009	-1.040400
H	1.035915	0.675779	-3.715130
H	-0.564283	-0.083105	-3.810106
H	0.759514	-0.912413	-2.968346
H	4.152351	-0.691632	2.359044
H	3.073130	-1.626143	3.409920
H	2.999001	0.143310	3.431633
H	-5.495592	1.518851	2.648755
H	-5.689197	-0.324279	-1.211697
H	-6.783763	0.921801	0.621642
H	1.659940	-4.443916	-1.432226
H	2.023975	-4.491450	0.299045
H	4.312609	-3.574418	-0.149143
H	4.025488	-5.063336	-1.046078
H	3.952268	-3.514937	-1.882648

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	1.727806
O2	C9	1.350231
O2	C19	1.426197
O3	C20	1.415192
O3	C10	1.334317
O4	C11	1.372377
O4	C16	1.345012
O5	C24	1.425307
O5	N7	1.353126
O6	C16	1.201682
N7	C11	1.262055
C8	C10	1.401687
C8	C9	1.391013
C8	C11	1.473188
C9	C12	1.392247
C10	C13	1.391453
C12	C14	1.382223
C13	H26	1.080842
C13	C14	1.386348
C14	H27	1.081820
C15	C16	1.475865
C15	C18	1.394355
C15	C17	1.394364
C17	H28	1.081726
C17	C21	1.384053
C18	H29	1.081199
C18	C22	1.385939
C19	H30	1.092439
C19	H31	1.087795
C19	H32	1.092840
C20	H35	1.092625
C20	H33	1.092952
C20	H34	1.087498
C21	C23	1.388719
C21	H36	1.081849
C22	C23	1.388111
C22	H37	1.081784
C23	H38	1.082450
C24	C25	1.507520
C24	H39	1.094111
C24	H40	1.094078
C25	H43	1.090999
C25	H42	1.090336
C25	H41	1.090946

Solvation input


CPCM Dielectric	-0.03105310Eh
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	-1587.87971011	Eh
Nuclear Repulsion	2412.76063722	Eh
Electronic Energy	-4000.64034733	Eh
One Electron Energy	-6972.95874520	Eh
Two Electron Energy	2972.31839787	Eh
Potential Energy	-3170.45481167	Eh
Kinetic Energy	1582.57510156	Eh
Virial Ratio	2.00335188
Dispersion correction	-0.021238402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44458	-6.68256	0.76201
y	-19.20801	18.82935	-0.37866
z	3.85749	-3.93057	-0.07308
μ [Debye]			2.17080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87971011	Eh
Final Single Point Energy	-1587.90094852
CPCM Dielectric	-0.0310531	Eh
Nuclear Repulsion	2412.76063722	Eh
Dispersion correction	-0.021238402	Eh

Report data

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