Benzoximate_CONF131_octanol

Title:	Benzoximate_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352289
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_CONF131_octanol
Cl	1.493924	3.384407	-2.047146
O	-0.119322	0.950213	-1.594317
O	2.359065	-0.733995	2.014572
O	-1.059906	-0.625721	0.669563
O	1.692869	-2.540118	-0.153146
O	-2.054631	-1.558973	-1.121070
N	0.420768	-2.249186	0.201972
C	1.162326	0.103691	0.204536
C	0.938680	1.077661	-0.764254
C	2.245620	0.220927	1.086711
C	0.207843	-1.011317	0.320135
C	1.798781	2.166378	-0.860693
C	3.104649	1.310102	0.970188
C	2.872563	2.275973	0.003774
C	-3.352109	-0.263150	0.390875
C	-2.118148	-0.891149	-0.127167
C	-3.328227	0.732003	1.367315
C	-4.570947	-0.684112	-0.139397
C	0.166003	0.258902	-2.811701
C	3.458915	-0.701383	2.905949
C	-4.515598	1.297373	1.804465
C	-5.754457	-0.125461	0.312083
C	-5.728002	0.867237	1.282905
C	1.891744	-3.952750	-0.158680
C	3.321006	-4.209784	-0.562688
H	3.950672	1.432808	1.631432
H	3.542190	3.122444	-0.069810
H	-2.392734	1.081060	1.782086
H	-4.596312	-1.456084	-0.897220
H	-0.772691	0.169180	-3.353273
H	0.566034	-0.739717	-2.622474
H	0.877148	0.812619	-3.428777
H	3.456939	0.198461	3.525439
H	4.411710	-0.773331	2.376239
H	3.351522	-1.569540	3.551929
H	-4.493030	2.076587	2.554792
H	-6.698479	-0.463763	-0.093848
H	-6.653479	1.306872	1.631822
H	1.197146	-4.422733	-0.861096
H	1.692124	-4.360001	0.836825
H	3.534207	-3.827393	-1.561474
H	4.025701	-3.761929	0.139145
H	3.500800	-5.284835	-0.573128

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	1.727485
O2	C9	1.350783
O2	C19	1.428756
O3	C20	1.416081
O3	C10	1.336290
O4	C11	1.370391
O4	C16	1.350965
O5	C24	1.426573
O5	N7	1.352402
O6	C16	1.199111
N7	C11	1.261594
C8	C9	1.391829
C8	C10	1.401964
C8	C11	1.472292
C9	C12	1.390820
C10	C13	1.392053
C12	C14	1.382867
C13	H26	1.080766
C13	C14	1.385903
C14	H27	1.081817
C15	C16	1.478313
C15	C18	1.394261
C15	C17	1.394394
C17	H28	1.081214
C17	C21	1.385855
C18	C22	1.384421
C18	H29	1.082072
C19	H32	1.092297
C19	H30	1.087427
C19	H31	1.092278
C20	H33	1.092470
C20	H35	1.087437
C20	H34	1.092514
C21	H36	1.081977
C21	C23	1.388152
C22	C23	1.388756
C22	H37	1.081853
C23	H38	1.082372
C24	C25	1.507342
C24	H39	1.093956
C24	H40	1.093952
C25	H41	1.090528
C25	H43	1.090032
C25	H42	1.090751

Solvation input


CPCM Dielectric	-0.03021224Eh
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	-1587.87889867	Eh
Nuclear Repulsion	2397.21392577	Eh
Electronic Energy	-3985.09282444	Eh
One Electron Energy	-6941.69510731	Eh
Two Electron Energy	2956.60228286	Eh
Potential Energy	-3170.43615629	Eh
Kinetic Energy	1582.55725762	Eh
Virial Ratio	2.00336268
Dispersion correction	-0.021149540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.75499	-5.38471	1.37028
y	-19.26435	19.41832	0.15397
z	7.26174	-5.76619	1.49555
μ [Debye]			5.17059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87889867	Eh
Final Single Point Energy	-1587.90004821
CPCM Dielectric	-0.03021224	Eh
Nuclear Repulsion	2397.21392577	Eh
Dispersion correction	-0.021149540	Eh

Report data

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