Benzoximate_CONF48_octanol

Title:	Benzoximate_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352284
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_CONF48_octanol
Cl	4.230578	1.750941	1.108693
O	2.481364	-0.615472	1.076478
O	-0.693643	1.060280	-1.957439
O	-1.226992	-0.988279	-0.141865
O	1.786918	-2.221703	-1.163278
O	-1.143094	0.596753	1.443371
N	0.518316	-2.178525	-0.695129
C	0.882147	0.244471	-0.461143
C	2.047056	0.389426	0.289679
C	0.436149	1.293709	-1.276710
C	0.117911	-1.013436	-0.408724
C	2.763771	1.581876	0.210153
C	1.156019	2.480960	-1.333451
C	2.320607	2.613622	-0.594978
C	-3.254516	-0.093173	0.596777
C	-1.779648	-0.095651	0.695528
C	-3.945099	-0.877262	-0.327460
C	-3.964166	0.733799	1.467229
C	2.067127	-0.557820	2.440109
C	-1.261749	2.110019	-2.721286
C	-5.329314	-0.832352	-0.373192
C	-5.346739	0.774844	1.415851
C	-6.031551	-0.009021	0.496337
C	2.254909	-3.566657	-1.196092
C	2.595316	-4.103969	0.174750
H	0.835971	3.306455	-1.953266
H	2.882789	3.536038	-0.651403
H	-3.417164	-1.524805	-1.013747
H	-3.436903	1.346118	2.186788
H	2.556227	-1.386602	2.947754
H	0.986685	-0.674771	2.536003
H	2.367403	0.375444	2.921319
H	-2.185035	1.716072	-3.139505
H	-0.607723	2.417190	-3.540716
H	-1.498783	2.978467	-2.102276
H	-5.860768	-1.443183	-1.090937
H	-5.890925	1.417885	2.094882
H	-7.112830	0.021783	0.457603
H	3.143716	-3.528598	-1.826959
H	1.517324	-4.201921	-1.695214
H	3.368958	-3.506300	0.658172
H	1.721432	-4.134031	0.827106
H	2.971864	-5.123535	0.081317

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	1.728433
O2	C9	1.348145
O2	C19	1.426326
O3	C10	1.339519
O3	C20	1.417095
O4	C16	1.342922
O4	C11	1.371354
O5	N7	1.352915
O5	C24	1.424427
O6	C16	1.201621
N7	C11	1.264826
C8	C9	1.393470
C8	C11	1.472798
C8	C10	1.401772
C9	C12	1.393536
C10	C13	1.389603
C12	C14	1.381713
C13	C14	1.385354
C13	H26	1.080761
C14	H27	1.081704
C15	C16	1.478172
C15	C17	1.394960
C15	C18	1.394694
C17	H28	1.081211
C17	C21	1.385698
C18	H29	1.081992
C18	C22	1.384136
C19	H32	1.092113
C19	H30	1.088027
C19	H31	1.090976
C20	H34	1.092506
C20	H35	1.092502
C20	H33	1.087455
C21	H36	1.081996
C21	C23	1.388197
C22	H37	1.082000
C22	C23	1.388855
C23	H38	1.082411
C24	C25	1.511221
C24	H39	1.090605
C24	H40	1.093945
C25	H41	1.090609
C25	H42	1.090938
C25	H43	1.090886

Solvation input


CPCM Dielectric	-0.02838025Eh
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	-1587.87645770	Eh
Nuclear Repulsion	2426.23722864	Eh
Electronic Energy	-4014.11368635	Eh
One Electron Energy	-6999.75172156	Eh
Two Electron Energy	2985.63803521	Eh
Potential Energy	-3170.43541505	Eh
Kinetic Energy	1582.55895735	Eh
Virial Ratio	2.00336006
Dispersion correction	-0.022455123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72950	10.87781	-1.85169
y	-10.33788	11.13214	0.79427
z	-3.85583	2.96545	-0.89039
μ [Debye]			5.59911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.8764577	Eh
Final Single Point Energy	-1587.89891283
CPCM Dielectric	-0.02838025	Eh
Nuclear Repulsion	2426.23722864	Eh
Dispersion correction	-0.022455123	Eh

Report data

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