Benzoximate_CONF67_water

Title:	Benzoximate_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352267
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_water
Cl	1.411658	2.632851	-3.017432
O	0.082488	0.146530	-2.126762
O	2.093976	-0.102770	2.106817
O	-1.017610	-1.104048	0.286133
O	2.149475	-2.429596	0.285171
O	-0.975554	0.233861	2.074895
N	0.800709	-2.365345	0.410034
C	1.115764	0.042346	0.003638
C	0.939395	0.675936	-1.221919
C	1.997223	0.570968	0.955183
C	0.355189	-1.187954	0.276945
C	1.642736	1.844209	-1.499560
C	2.691799	1.740593	0.664341
C	2.505417	2.370842	-0.556064
C	-3.040876	-0.110435	0.943671
C	-1.596537	-0.281401	1.181710
C	-3.755903	0.695443	1.829552
C	-3.698788	-0.720270	-0.124712
C	0.685738	-0.764322	-3.048021
C	2.964417	0.385495	3.115027
C	-5.114634	0.887725	1.651206
C	-5.060032	-0.526207	-0.295437
C	-5.768442	0.276002	0.589052
C	2.586369	-3.786546	0.214683
C	2.258836	-4.437757	-1.107911
H	3.373539	2.183088	1.376564
H	3.048505	3.281938	-0.767931
H	-3.252244	1.173200	2.659002
H	-3.165509	-1.346058	-0.826555
H	-0.107879	-1.129791	-3.695123
H	1.142007	-1.612241	-2.532166
H	1.445013	-0.273517	-3.660096
H	2.675789	1.383891	3.450098
H	4.002944	0.403911	2.777883
H	2.878191	-0.304269	3.950457
H	-5.663370	1.514258	2.341150
H	-5.568394	-1.001678	-1.123183
H	-6.831379	0.424175	0.451144
H	2.169439	-4.354087	1.050496
H	3.665132	-3.726109	0.358289
H	2.666402	-5.449057	-1.121968
H	1.183462	-4.513098	-1.270797
H	2.698840	-3.890243	-1.942408

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	1.726062
O2	C9	1.353995
O2	C19	1.429084
O3	C10	1.337739
O3	C20	1.418646
O4	C11	1.375391
O4	C16	1.346834
O5	C24	1.427291
O5	N7	1.356056
O6	C16	1.203700
N7	C11	1.265879
C8	C9	1.390875
C8	C11	1.472009
C8	C10	1.400660
C9	C12	1.391630
C10	C13	1.391060
C12	C14	1.382659
C13	C14	1.386124
C13	H26	1.080663
C14	H27	1.081632
C15	C17	1.394808
C15	C18	1.395059
C15	C16	1.473773
C17	C21	1.383810
C17	H28	1.081624
C18	H29	1.081009
C18	C22	1.385566
C19	H31	1.092362
C19	H30	1.087261
C19	H32	1.091798
C20	H33	1.091958
C20	H34	1.092036
C20	H35	1.086808
C21	H36	1.081516
C21	C23	1.389187
C22	H37	1.081512
C22	C23	1.388418
C23	H38	1.082039
C24	H39	1.092940
C24	H40	1.089956
C24	C25	1.510168
C25	H43	1.090761
C25	H41	1.090429
C25	H42	1.090246

Solvation input


CPCM Dielectric	-0.03823668Eh
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	-1587.87138028	Eh
Nuclear Repulsion	2413.23931337	Eh
Electronic Energy	-4001.11069365	Eh
One Electron Energy	-6974.32234610	Eh
Two Electron Energy	2973.21165244	Eh
Potential Energy	-3170.41947438	Eh
Kinetic Energy	1582.54809410	Eh
Virial Ratio	2.00336374
Dispersion correction	-0.021448245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87962	-3.23404	0.64558
y	-18.16809	17.84282	-0.32527
z	6.11187	-6.21903	-0.10715
μ [Debye]			1.85753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87138028	Eh
Final Single Point Energy	-1587.89282853
CPCM Dielectric	-0.03823668	Eh
Nuclear Repulsion	2413.23931337	Eh
Dispersion correction	-0.021448245	Eh

Report data

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