Prothiofos_CONF56_gas

Title:	Prothiofos_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394323
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF56_gas
Cl	-0.750324	0.769576	-2.602652
Cl	-5.271190	1.265227	0.245268
S	3.042161	-0.869345	-0.626807
S	1.485666	-0.408561	2.367498
P	1.450031	-0.128174	0.467775
O	0.182243	-0.792420	-0.319233
O	1.343525	1.382190	-0.041572
C	3.438678	-2.382892	0.317828
C	2.414316	-3.497582	0.191514
C	2.149417	-3.942428	-1.237237
C	-1.080296	-0.295492	-0.152185
C	1.789313	2.494011	0.748906
C	-1.648650	0.455555	-1.175373
C	-1.813332	-0.561107	0.992911
C	3.295717	2.608433	0.789482
C	-2.942888	0.934979	-1.056359
C	-3.106096	-0.082335	1.123044
C	-3.659970	0.665293	0.097174
H	3.592908	-2.096859	1.358307
H	4.403602	-2.690516	-0.090707
H	2.790330	-4.339933	0.779437
H	1.483322	-3.192047	0.673238
H	3.068182	-4.262266	-1.731880
H	1.455101	-4.781615	-1.257443
H	1.713714	-3.139020	-1.830407
H	1.342057	3.365381	0.272729
H	1.379447	2.409060	1.757502
H	-1.367104	-1.149572	1.782211
H	3.573128	3.518466	1.322190
H	3.747999	1.767374	1.314431
H	3.720964	2.660757	-0.212074
H	-3.380463	1.515213	-1.855813
H	-3.675678	-0.290783	2.017245

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	C13	1.715437
Cl2	C18	1.725654
S3	C8	1.827672
S3	P5	2.069377
S4	P5	1.920634
P5	O6	1.633368
P5	O7	1.597491
O6	C11	1.367058
O7	C12	1.435175
C8	H19	1.090045
C8	C9	1.519147
C8	H20	1.092068
C9	H21	1.093890
C9	H22	1.091861
C9	C10	1.519667
C10	H24	1.089366
C10	H23	1.091374
C10	H25	1.089565
C11	C14	1.385330
C11	C13	1.390687
C12	C15	1.511288
C12	H26	1.089068
C12	H27	1.092004
C13	C16	1.385303
C14	C17	1.384701
C14	H28	1.080928
C15	H29	1.090364
C15	H30	1.089730
C15	H31	1.089352
C16	C18	1.384766
C16	H32	1.080403
C17	C18	1.384967
C17	H33	1.080495

Total SCF energy

	Value	Units
Total Energy	-2636.99251281	Eh
Nuclear Repulsion	2145.50011334	Eh
Electronic Energy	-4782.49262615	Eh
One Electron Energy	-7902.75927759	Eh
Two Electron Energy	3120.26665144	Eh
Potential Energy	-5268.05732486	Eh
Kinetic Energy	2631.06481205	Eh
Virial Ratio	2.00225297
Dispersion correction	-0.018013877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71572	-28.08998	0.62574
y	-12.08667	12.06401	-0.02266
z	6.93693	-6.80879	0.12814
μ [Debye]			1.62454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99251281	Eh
Final Single Point Energy	-2637.01052669
Nuclear Repulsion	2145.50011334	Eh
Dispersion correction	-0.018013877	Eh

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