Phosalone_CONF124_octanol

Title:	Phosalone_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381435
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_CONF124_octanol
Cl	5.213186	-1.964486	-0.787385
S	-1.039319	0.377151	2.067018
S	-3.305587	-1.734753	1.017462
P	-2.137270	-0.326564	0.429420
O	1.371556	1.298373	-1.783753
O	-1.086050	-0.659980	-0.725002
O	-2.782981	0.960902	-0.253065
O	-0.382385	2.656625	-1.412659
N	0.714833	1.545720	0.305606
C	1.791460	0.675934	0.324465
C	-0.146295	1.840142	1.403284
C	2.178938	0.534380	-0.997449
C	0.456730	1.913516	-0.989478
C	2.459670	0.016299	1.333070
C	3.219668	-0.263943	-1.396885
C	3.525468	-0.799866	0.962017
C	3.885971	-0.932620	-0.372051
C	-0.721051	-2.009599	-1.086991
C	-3.825534	1.710615	0.406829
C	0.190572	-2.667616	-0.083052
C	-5.139744	1.501702	-0.299594
H	0.430834	2.209774	2.251488
H	-0.849478	2.616863	1.113512
H	2.181561	0.109728	2.373346
H	3.501220	-0.364473	-2.435879
H	4.071481	-1.336063	1.725657
H	-1.628456	-2.596635	-1.235741
H	-0.227087	-1.906616	-2.051593
H	-3.900788	1.428045	1.459621
H	-3.516377	2.754522	0.367849
H	0.458928	-3.656842	-0.456246
H	1.112957	-2.107253	0.061394
H	-0.292280	-2.803080	0.884827
H	-5.904146	2.117031	0.176029
H	-5.080113	1.795133	-1.347564
H	-5.461892	0.462129	-0.243895

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	1.731690
S2	C11	1.838036
S2	P4	2.093427
S3	P4	1.921914
P4	O7	1.593831
P4	O6	1.596534
O5	C12	1.361552
O5	C13	1.358742
O6	C18	1.444206
O7	C19	1.443761
O8	C13	1.198085
N9	C11	1.425876
N9	C10	1.384200
N9	C13	1.370815
C10	C14	1.378008
C10	C12	1.384786
C11	H22	1.090484
C11	H23	1.087074
C12	C15	1.371126
C14	H24	1.080855
C14	C16	1.392742
C15	C17	1.393332
C15	H25	1.081150
C16	H26	1.081103
C16	C17	1.388281
C18	H28	1.088606
C18	H27	1.090927
C18	C20	1.507294
C19	H30	1.089422
C19	H29	1.092648
C19	C21	1.506594
C20	H32	1.088883
C20	H31	1.090806
C20	H33	1.090085
C21	H35	1.089908
C21	H34	1.090485
C21	H36	1.089768

Solvation input


CPCM Dielectric	-0.03035279Eh
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	-2420.16400525	Eh
Nuclear Repulsion	2500.62074039	Eh
Electronic Energy	-4920.78474564	Eh
One Electron Energy	-8306.94264651	Eh
Two Electron Energy	3386.15790086	Eh
Potential Energy	-4834.13513025	Eh
Kinetic Energy	2413.97112499	Eh
Virial Ratio	2.00256543
Dispersion correction	-0.023423882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89919	20.92791	1.02872
y	2.37474	-1.82613	0.54861
z	2.52431	-1.24022	1.28409
μ [Debye]			4.40849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16400525	Eh
Final Single Point Energy	-2420.18742914
CPCM Dielectric	-0.03035279	Eh
Nuclear Repulsion	2500.62074039	Eh
Dispersion correction	-0.023423882	Eh

Report data

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