Phosalone_CONF127_gas

Title:	Phosalone_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381484
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_CONF127_gas
Cl	4.777386	-2.299025	-0.099964
S	-2.070485	1.648718	-0.590209
S	-1.513682	0.338708	2.515276
P	-2.043439	0.006607	0.690638
O	1.842163	1.051387	-2.648188
O	-1.134812	-1.009318	-0.139731
O	-3.516450	-0.577053	0.479422
O	0.227374	2.598792	-3.000638
N	0.648428	1.710365	-0.910678
C	1.536008	0.755201	-0.444679
C	-0.421634	2.350872	-0.219708
C	2.275179	0.373090	-1.555446
C	0.825239	1.876539	-2.267541
C	1.793575	0.209520	0.794399
C	3.282388	-0.557186	-1.499741
C	2.809477	-0.739177	0.878861
C	3.533195	-1.109880	-0.245771
C	-0.696034	-2.250067	0.437422
C	-4.582928	-0.370261	1.416135
C	0.152870	-2.967030	-0.582168
C	-5.137591	1.034247	1.362331
H	-0.248944	2.315801	0.855571
H	-0.485450	3.393044	-0.527737
H	1.218191	0.474332	1.670968
H	3.846898	-0.844945	-2.374944
H	3.034773	-1.193547	1.833257
H	-0.128580	-2.043192	1.347348
H	-1.566363	-2.851861	0.712588
H	-5.340890	-1.100826	1.135969
H	-4.234132	-0.610165	2.422916
H	0.511496	-3.905789	-0.160095
H	-0.413820	-3.196728	-1.483700
H	1.023097	-2.373866	-0.860370
H	-4.404879	1.767491	1.698442
H	-5.459310	1.300322	0.356030
H	-6.002836	1.105549	2.021910

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	1.727234
S2	C11	1.830028
S2	P4	2.082746
S3	P4	1.928792
P4	O7	1.598447
P4	O6	1.596001
O5	C12	1.357083
O5	C13	1.363782
O6	C18	1.437042
O7	C19	1.434423
O8	C13	1.190178
N9	C10	1.384663
N9	C13	1.378388
N9	C11	1.425735
C10	C14	1.378195
C10	C12	1.387871
C11	H22	1.089622
C11	H23	1.088612
C12	C15	1.372220
C14	H24	1.081464
C14	C16	1.392558
C15	C17	1.393132
C15	H25	1.080489
C16	H26	1.080778
C16	C17	1.387799
C18	H27	1.092139
C18	H28	1.093318
C18	C20	1.508058
C19	H30	1.092163
C19	H29	1.089369
C19	C21	1.511022
C20	H31	1.089966
C20	H33	1.089282
C20	H32	1.089339
C21	H34	1.089718
C21	H36	1.090311
C21	H35	1.089468

Total SCF energy

	Value	Units
Total Energy	-2420.14245152	Eh
Nuclear Repulsion	2476.81492277	Eh
Electronic Energy	-4896.95737429	Eh
One Electron Energy	-8258.93366999	Eh
Two Electron Energy	3361.97629570	Eh
Potential Energy	-4834.18371478	Eh
Kinetic Energy	2414.04126326	Eh
Virial Ratio	2.00252738
Dispersion correction	-0.022512038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.16454	21.51734	-0.64720
y	-4.69927	4.02438	-0.67489
z	8.53935	-7.46445	1.07490
μ [Debye]			3.62128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14245152	Eh
Final Single Point Energy	-2420.16496356
Nuclear Repulsion	2476.81492277	Eh
Dispersion correction	-0.022512038	Eh

Report data

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