Benzoximate_CONF67_gas

Title:	Benzoximate_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352294
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_CONF67_gas
Cl	1.449916	2.704315	-2.986133
O	0.116962	0.201264	-2.136589
O	2.126542	-0.133784	2.079605
O	-0.989625	-1.085810	0.297778
O	2.160436	-2.420429	0.108404
O	-0.937163	0.371852	2.000182
N	0.819089	-2.353569	0.304808
C	1.141845	0.060061	-0.011749
C	0.971168	0.714070	-1.224353
C	2.021307	0.569325	0.950291
C	0.375412	-1.174927	0.240029
C	1.674242	1.889469	-1.482409
C	2.711077	1.746722	0.684011
C	2.528773	2.399870	-0.525736
C	-3.015036	-0.104346	0.944798
C	-1.553712	-0.216720	1.160389
C	-3.739090	0.708044	1.813860
C	-3.672673	-0.767293	-0.088919
C	0.719916	-0.662730	-3.086966
C	2.885838	0.387312	3.139843
C	-5.105992	0.852275	1.655032
C	-5.041058	-0.618862	-0.244238
C	-5.758894	0.189035	0.625272
C	2.586360	-3.771082	0.153972
C	2.161691	-4.566779	-1.062930
H	3.388056	2.177158	1.407932
H	3.066325	3.316846	-0.724382
H	-3.224105	1.224989	2.612036
H	-3.121678	-1.394504	-0.774849
H	-0.075533	-1.016948	-3.738732
H	1.193687	-1.521738	-2.604608
H	1.465413	-0.140999	-3.692209
H	2.517508	1.364238	3.466517
H	3.946905	0.474457	2.885638
H	2.784165	-0.314673	3.963664
H	-5.663211	1.484544	2.333174
H	-5.548055	-1.134129	-1.048991
H	-6.827924	0.301903	0.500394
H	2.227437	-4.245761	1.071817
H	3.673922	-3.710139	0.213421
H	2.552314	-5.583032	-0.998757
H	1.076336	-4.629169	-1.134860
H	2.544666	-4.119957	-1.981123

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	1.724959
O2	C9	1.350856
O2	C19	1.418892
O3	C10	1.334461
O3	C20	1.404342
O4	C16	1.348187
O4	C11	1.369161
O5	C24	1.416951
O5	N7	1.357298
O6	C16	1.196579
N7	C11	1.261048
C8	C10	1.399401
C8	C9	1.388260
C8	C11	1.475130
C9	C12	1.393725
C10	C13	1.390306
C12	C14	1.380564
C13	C14	1.386840
C13	H26	1.080573
C14	H27	1.081327
C15	C16	1.481410
C15	C17	1.392659
C15	C18	1.393038
C17	C21	1.383637
C17	H28	1.081447
C18	C22	1.385147
C18	H29	1.080504
C19	H30	1.087662
C19	H32	1.092835
C19	H31	1.093171
C20	H33	1.093969
C20	H34	1.094567
C20	H35	1.087107
C21	H36	1.081727
C21	C23	1.388011
C22	H37	1.081746
C22	C23	1.387095
C23	H38	1.082201
C24	H39	1.093885
C24	H40	1.090889
C24	C25	1.514704
C25	H43	1.090595
C25	H41	1.090630
C25	H42	1.089524

Total SCF energy

	Value	Units
Total Energy	-1587.85811924	Eh
Nuclear Repulsion	2414.07717768	Eh
Electronic Energy	-4001.93529691	Eh
One Electron Energy	-6973.90955388	Eh
Two Electron Energy	2971.97425697	Eh
Potential Energy	-3170.47758977	Eh
Kinetic Energy	1582.61947053	Eh
Virial Ratio	2.00331011
Dispersion correction	-0.021371383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22347	-2.82637	0.39710
y	-18.69265	18.30811	-0.38454
z	6.48725	-6.27601	0.21124
μ [Debye]			1.50414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85811924	Eh
Final Single Point Energy	-1587.87949062
Nuclear Repulsion	2414.07717768	Eh
Dispersion correction	-0.021371383	Eh

Report data

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