Benzoximate_CONF51_water

Title:	Benzoximate_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352268
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_CONF51_water
Cl	2.298794	2.569353	2.466795
O	0.735635	0.109478	1.992228
O	1.217745	0.012856	-2.680197
O	-1.050533	-1.141928	0.121901
O	1.874466	-2.378133	-1.161694
O	-1.710020	0.472278	-1.276485
N	0.564823	-2.320655	-0.813192
C	1.019851	0.059175	-0.362287
C	1.257452	0.659654	0.870313
C	1.535866	0.627886	-1.535028
C	0.211806	-1.170428	-0.416999
C	2.024266	1.819007	0.935448
C	2.310334	1.779984	-1.452396
C	2.544771	2.370146	-0.220344
C	-3.127129	-0.142165	0.540105
C	-1.921421	-0.208179	-0.306849
C	-3.369107	-1.063563	1.560060
C	-4.038722	0.886697	0.304115
C	1.598765	-0.825539	2.643494
C	1.794449	0.479876	-3.889529
C	-4.515403	-0.953622	2.330255
C	-5.175358	0.998511	1.086424
C	-5.415641	0.077848	2.098616
C	2.163135	-3.604859	-1.830298
C	1.636710	-3.638352	-3.246161
H	2.725135	2.244436	-2.335542
H	3.141304	3.270868	-0.170026
H	-2.678249	-1.871300	1.756494
H	-3.856006	1.606062	-0.482793
H	2.516100	-0.348545	2.993502
H	1.860222	-1.654027	1.981918
H	1.052338	-1.213352	3.499831
H	1.441116	-0.185267	-4.673098
H	2.885217	0.440935	-3.856882
H	1.476711	1.498182	-4.122791
H	-4.704062	-1.673332	3.115268
H	-5.874493	1.803952	0.907208
H	-6.305573	0.164540	2.707991
H	1.777926	-4.443966	-1.245327
H	3.251374	-3.664556	-1.822140
H	1.944536	-4.569340	-3.722945
H	0.547776	-3.596140	-3.277400
H	2.034118	-2.813667	-3.839461

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	1.727255
O2	C9	1.354134
O2	C19	1.429475
O3	C20	1.418865
O3	C10	1.338236
O4	C11	1.372853
O4	C16	1.346907
O5	C24	1.426611
O5	N7	1.356437
O6	C16	1.203290
N7	C11	1.266733
C8	C9	1.391521
C8	C11	1.472363
C8	C10	1.401794
C9	C12	1.391526
C10	C13	1.390668
C12	C14	1.382221
C13	C14	1.386075
C13	H26	1.080612
C14	H27	1.081519
C15	C18	1.394722
C15	C17	1.395649
C15	C16	1.474931
C17	H28	1.080884
C17	C21	1.385381
C18	H29	1.081709
C18	C22	1.384359
C19	H31	1.091987
C19	H30	1.091573
C19	H32	1.087334
C20	H33	1.086849
C20	H34	1.091951
C20	H35	1.091932
C21	H36	1.081582
C21	C23	1.388530
C22	H37	1.081500
C22	C23	1.389204
C23	H38	1.082050
C24	H39	1.093013
C24	H40	1.089906
C24	C25	1.510931
C25	H43	1.090891
C25	H41	1.090330
C25	H42	1.090200

Solvation input


CPCM Dielectric	-0.03777474Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1587.87090439	Eh
Nuclear Repulsion	2419.67473457	Eh
Electronic Energy	-4007.54563895	Eh
One Electron Energy	-6987.22197479	Eh
Two Electron Energy	2979.67633584	Eh
Potential Energy	-3170.41183434	Eh
Kinetic Energy	1582.54092996	Eh
Virial Ratio	2.00336799
Dispersion correction	-0.021880914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13816	0.57864	0.71680
y	-16.48471	16.08792	-0.39679
z	-15.36594	14.91290	-0.45304
μ [Debye]			2.37965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87090439	Eh
Final Single Point Energy	-1587.8927853
CPCM Dielectric	-0.03777474	Eh
Nuclear Repulsion	2419.67473457	Eh
Dispersion correction	-0.021880914	Eh

Report data

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