Phosalone_CONF43_water

Title:	Phosalone_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381268
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF43_water
Cl	4.706035	0.329663	2.325135
S	-2.057897	0.202924	-1.798405
S	-0.910656	-2.641495	-0.257603
P	-1.777241	-0.930812	-0.069755
O	1.191659	2.825113	-0.475256
O	-3.276147	-0.943548	0.492416
O	-1.059042	0.138866	0.874899
O	-0.459948	3.144743	-1.975549
N	0.535274	1.079745	-1.657711
C	1.520030	0.627602	-0.788011
C	-0.352836	0.286772	-2.453745
C	1.917067	1.739999	-0.065502
C	0.326886	2.411151	-1.440673
C	2.114117	-0.597928	-0.577281
C	2.889521	1.708383	0.901036
C	3.103465	-0.667103	0.399523
C	3.472623	0.462989	1.117071
C	-4.172984	-2.061334	0.310310
C	-0.340488	-0.251982	2.069097
C	-4.723338	-2.133498	-1.091210
C	-1.258458	-0.731603	3.165864
H	-0.456134	0.715740	-3.449699
H	0.056884	-0.714419	-2.565074
H	1.827196	-1.481003	-1.129241
H	3.180097	2.590025	1.454713
H	3.584411	-1.614970	0.595995
H	-3.657473	-2.983688	0.581154
H	-4.968547	-1.894565	1.034068
H	0.397298	-1.013317	1.810672
H	0.192260	0.647864	2.371303
H	-3.952008	-2.369843	-1.824285
H	-5.471030	-2.925849	-1.134421
H	-5.209073	-1.201621	-1.380045
H	-2.029941	0.002876	3.394971
H	-1.736923	-1.679649	2.919173
H	-0.668751	-0.888855	4.069370

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	C17	1.731618
S2	C11	1.828588
S2	P4	2.086230
S3	P4	1.926835
P4	O6	1.600912
P4	O7	1.597621
O5	C12	1.368060
O5	C13	1.360598
O6	C18	1.444619
O7	C19	1.447477
O8	C13	1.201398
N9	C11	1.432207
N9	C13	1.364981
N9	C10	1.389444
C10	C12	1.384588
C10	C14	1.378140
C11	H23	1.087496
C11	H22	1.089316
C12	C15	1.371445
C14	C16	1.392028
C14	H24	1.080187
C15	C17	1.392008
C15	H25	1.080872
C16	C17	1.388618
C16	H26	1.080908
C18	H27	1.090800
C18	H28	1.088374
C18	C20	1.507433
C19	H29	1.091212
C19	H30	1.088518
C19	C21	1.508510
C20	H31	1.090049
C20	H33	1.089844
C20	H32	1.090289
C21	H36	1.090324
C21	H34	1.089557
C21	H35	1.090219

Solvation input


CPCM Dielectric	-0.03267102Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15329054	Eh
Nuclear Repulsion	2497.32334750	Eh
Electronic Energy	-4917.47663805	Eh
One Electron Energy	-8300.33113565	Eh
Two Electron Energy	3382.85449760	Eh
Potential Energy	-4834.11714828	Eh
Kinetic Energy	2413.96385774	Eh
Virial Ratio	2.00256401
Dispersion correction	-0.022918741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48062	22.53045	0.04983
y	-13.25808	11.38089	-1.87719
z	3.33372	-2.95442	0.37929
μ [Debye]			4.86951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15329054	Eh
Final Single Point Energy	-2420.17620928
CPCM Dielectric	-0.03267102	Eh
Nuclear Repulsion	2497.3233475	Eh
Dispersion correction	-0.022918741	Eh

Report data

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