Cadusafos_CONF21_gas

Title:	Cadusafos_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387149
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF21_gas
S	1.293416	0.522466	-0.924917
S	-1.739737	-0.452215	-0.457545
P	-0.203212	0.537149	0.535847
O	-0.770025	2.029860	0.631937
O	0.198823	0.006140	1.852316
C	2.837775	0.886077	0.018885
C	-1.143866	-2.199141	-0.341216
C	3.333097	-0.316138	0.815297
C	-2.300382	-3.073859	0.133164
C	2.724633	2.148037	0.857769
C	-0.583689	-2.650319	-1.677830
C	3.594140	-1.559828	-0.019417
C	-2.800463	-2.753708	1.532264
C	-1.131498	2.836048	-0.492178
C	-2.632064	2.997433	-0.582762
H	3.536141	1.073460	-0.803708
H	-0.359586	-2.211295	0.419544
H	2.624465	-0.534751	1.614486
H	4.264432	-0.008411	1.302520
H	-3.121451	-3.015219	-0.588158
H	-1.946974	-4.109443	0.099217
H	3.707932	2.412257	1.250916
H	2.060030	2.004718	1.708492
H	2.361740	2.990430	0.270323
H	-1.346713	-2.622167	-2.456604
H	-0.221750	-3.677857	-1.600423
H	0.248020	-2.023137	-1.993706
H	4.025272	-2.351052	0.593835
H	4.292988	-1.357889	-0.834179
H	2.675760	-1.947949	-0.460703
H	-1.989613	-2.795721	2.260546
H	-3.564174	-3.467603	1.840414
H	-3.234141	-1.756142	1.585185
H	-0.727480	2.417906	-1.418558
H	-0.649711	3.803625	-0.341876
H	-3.041815	3.414761	0.336268
H	-2.874717	3.678287	-1.399343
H	-3.130854	2.049257	-0.781825

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.091397
S1	C6	1.846082
S2	C7	1.849418
S2	P3	2.080043
P3	O5	1.475362
P3	O4	1.599593
O4	C14	1.429768
C6	H16	1.095211
C6	C10	1.519563
C6	C8	1.524774
C7	H17	1.092702
C7	C11	1.517859
C7	C9	1.525679
C8	C12	1.520413
C8	H18	1.090254
C8	H19	1.095202
C9	H21	1.094753
C9	C13	1.519888
C9	H20	1.094485
C10	H22	1.091446
C10	H23	1.089021
C10	H24	1.089225
C11	H25	1.090636
C11	H27	1.088520
C11	H26	1.092166
C12	H28	1.089949
C12	H30	1.090318
C12	H29	1.092248
C13	H33	1.089043
C13	H32	1.089889
C13	H31	1.090705
C14	H35	1.091290
C14	C15	1.511935
C14	H34	1.093734
C15	H37	1.090526
C15	H38	1.089704
C15	H36	1.089346

Total SCF energy

	Value	Units
Total Energy	-1683.30550752	Eh
Nuclear Repulsion	1596.03671165	Eh
Electronic Energy	-3279.34221917	Eh
One Electron Energy	-5489.36997726	Eh
Two Electron Energy	2210.02775809	Eh
Potential Energy	-3361.87463807	Eh
Kinetic Energy	1678.56913054	Eh
Virial Ratio	2.00282168
Dispersion correction	-0.018528587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80661	-3.59003	0.21658
y	-7.92038	8.07391	0.15353
z	-1.02525	0.04769	-0.97756
μ [Debye]			2.57476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30550752	Eh
Final Single Point Energy	-1683.32403611
Nuclear Repulsion	1596.03671165	Eh
Dispersion correction	-0.018528587	Eh

Report data

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