Phosalone_CONF243_octanol

Title:	Phosalone_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381398
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_CONF243_octanol
Cl	5.391185	1.318387	-2.499566
S	-0.427604	-1.987775	0.621804
S	-3.173448	-0.611444	2.110558
P	-2.237881	-0.957111	0.464582
O	1.367087	2.282633	0.547238
O	-2.972709	-1.884954	-0.609072
O	-1.804172	0.305930	-0.409806
O	-0.317268	1.905311	1.989560
N	1.074189	0.207962	1.229987
C	2.141798	0.193789	0.347199
C	0.464986	-0.938799	1.824994
C	2.307843	1.507537	-0.058883
C	0.594614	1.486274	1.334809
C	2.971773	-0.801605	-0.121733
C	3.286932	1.909862	-0.930386
C	3.975392	-0.426977	-1.011562
C	4.123106	0.898141	-1.397421
C	-3.977776	-2.859424	-0.255947
C	-2.701130	1.422319	-0.610775
C	-5.361247	-2.291209	-0.440013
C	-2.027701	2.392170	-1.545881
H	1.230044	-1.579489	2.262578
H	-0.208701	-0.628834	2.622607
H	2.868051	-1.835053	0.178723
H	3.401014	2.941979	-1.231188
H	4.645121	-1.181576	-1.399816
H	-3.806869	-3.704812	-0.921202
H	-3.828026	-3.206657	0.768053
H	-3.641628	1.062673	-1.034232
H	-2.916582	1.887493	0.352513
H	-5.549446	-1.464212	0.244195
H	-5.517197	-1.943227	-1.461423
H	-6.097651	-3.069635	-0.236754
H	-1.827397	1.941855	-2.518216
H	-2.684786	3.248089	-1.702884
H	-1.090296	2.764800	-1.132441

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	1.731865
S2	C11	1.828861
S2	P4	2.089040
S3	P4	1.924580
P4	O6	1.597998
P4	O7	1.596224
O5	C12	1.361315
O5	C13	1.360577
O6	C18	1.443762
O7	C19	1.446114
O8	C13	1.198257
N9	C13	1.369329
N9	C10	1.385390
N9	C11	1.428364
C10	C14	1.378247
C10	C12	1.385066
C11	H22	1.089622
C11	H23	1.089091
C12	C15	1.371130
C14	C16	1.392621
C14	H24	1.081225
C15	C17	1.393158
C15	H25	1.081093
C16	H26	1.081063
C16	C17	1.388036
C18	H28	1.091591
C18	H27	1.089245
C18	C20	1.506898
C19	H29	1.092336
C19	H30	1.091206
C19	C21	1.506168
C20	H32	1.090271
C20	H31	1.089717
C20	H33	1.090666
C21	H34	1.090110
C21	H35	1.090416
C21	H36	1.090190

Solvation input


CPCM Dielectric	-0.02874062Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16551949	Eh
Nuclear Repulsion	2415.45426595	Eh
Electronic Energy	-4835.61978544	Eh
One Electron Energy	-8137.31553738	Eh
Two Electron Energy	3301.69575194	Eh
Potential Energy	-4834.12343945	Eh
Kinetic Energy	2413.95791997	Eh
Virial Ratio	2.00257154
Dispersion correction	-0.020072226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85864	29.21066	0.35202
y	-5.38547	3.81604	-1.56943
z	-2.48744	1.55364	-0.93380
μ [Debye]			4.72735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16551949	Eh
Final Single Point Energy	-2420.18559171
CPCM Dielectric	-0.02874062	Eh
Nuclear Repulsion	2415.45426595	Eh
Dispersion correction	-0.020072226	Eh

Report data

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