Phosalone_CONF23_gas

Title:	Phosalone_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381464
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_CONF23_gas
Cl	5.104209	-1.807247	-1.268187
S	-0.824914	0.341605	2.251609
S	-3.244185	-1.719150	1.293264
P	-2.121408	-0.272624	0.736015
O	1.175824	1.455893	-1.803034
O	-1.210206	-0.561216	-0.560503
O	-2.771332	1.130744	0.355540
O	-0.562290	2.773257	-1.220820
N	0.696104	1.610543	0.347227
C	1.770649	0.749972	0.236879
C	-0.066926	1.850160	1.526072
C	2.047843	0.673783	-1.119450
C	0.314823	2.030121	-0.912862
C	2.520254	0.046019	1.153470
C	3.060364	-0.097116	-1.631601
C	3.557232	-0.743194	0.661890
C	3.813939	-0.810052	-0.699965
C	-0.897223	-1.889906	-1.004285
C	-3.725997	1.244932	-0.716355
C	0.138072	-2.572099	-0.141866
C	-5.126525	1.353071	-0.162047
H	0.568994	2.241414	2.322085
H	-0.834858	2.586530	1.304994
H	2.311094	0.075456	2.213120
H	3.263349	-0.150126	-2.691509
H	4.164656	-1.315280	1.348327
H	-1.814396	-2.481158	-1.041730
H	-0.533021	-1.761142	-2.023138
H	-3.436079	2.136344	-1.270226
H	-3.644640	0.395114	-1.398820
H	1.068517	-2.009083	-0.098360
H	-0.226259	-2.724669	0.873800
H	0.361144	-3.553212	-0.562021
H	-5.408830	0.447403	0.373191
H	-5.219695	2.200379	0.516199
H	-5.832745	1.499288	-0.979957

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	1.726867
S2	C11	1.837577
S2	P4	2.086911
S3	P4	1.914051
P4	O6	1.610756
P4	O7	1.592672
O5	C13	1.365089
O5	C12	1.356245
O6	C18	1.435381
O7	C19	1.439925
O8	C13	1.190133
N9	C11	1.424537
N9	C10	1.381089
N9	C13	1.381754
C10	C12	1.386459
C10	C14	1.377533
C11	H22	1.091380
C11	H23	1.086663
C12	C15	1.371781
C14	H24	1.080496
C14	C16	1.392778
C15	C17	1.394309
C15	H25	1.080471
C16	H26	1.080482
C16	C17	1.387450
C18	H28	1.089626
C18	H27	1.091873
C18	C20	1.510295
C19	C21	1.510109
C19	H29	1.088780
C19	H30	1.092963
C20	H31	1.088397
C20	H33	1.090355
C20	H32	1.089767
C21	H34	1.089225
C21	H35	1.089325
C21	H36	1.090460

Total SCF energy

	Value	Units
Total Energy	-2420.13971796	Eh
Nuclear Repulsion	2506.35975781	Eh
Electronic Energy	-4926.49947577	Eh
One Electron Energy	-8318.22088066	Eh
Two Electron Energy	3391.72140489	Eh
Potential Energy	-4834.16331003	Eh
Kinetic Energy	2414.02359206	Eh
Virial Ratio	2.00253358
Dispersion correction	-0.023621039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61593	20.21950	0.60357
y	0.45237	-0.29609	0.15628
z	-0.46516	0.51204	0.04688
μ [Debye]			1.58922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.13971796	Eh
Final Single Point Energy	-2420.163339
Nuclear Repulsion	2506.35975781	Eh
Dispersion correction	-0.023621039	Eh

Report data

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