Cadusafos_CONF1122_gas

Title:	Cadusafos_CONF1122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387154
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_CONF1122_gas
S	1.282629	0.097141	-1.093834
S	-1.902559	-0.503324	-0.906453
P	-0.412813	0.660590	-0.045099
O	-0.767765	2.104731	-0.647345
O	-0.284781	0.597915	1.429909
C	2.612585	0.652650	0.065978
C	-1.529497	-2.136576	-0.128673
C	3.828234	0.973610	-0.801723
C	-2.163962	-2.239383	1.252961
C	2.870046	-0.409953	1.118291
C	-2.011952	-3.198409	-1.105317
C	5.001641	1.523947	-0.000914
C	-1.790330	-3.526423	1.978709
C	-1.706418	2.944579	0.043574
C	-1.002352	3.871793	1.007266
H	2.264886	1.571491	0.543313
H	-0.440656	-2.201487	-0.042650
H	3.536849	1.700097	-1.563035
H	4.140780	0.072354	-1.338065
H	-1.844663	-1.385835	1.850667
H	-3.250359	-2.165128	1.153615
H	1.966285	-0.620557	1.684720
H	3.630365	-0.075312	1.825921
H	3.219126	-1.336035	0.659297
H	-3.093714	-3.150805	-1.240735
H	-1.768035	-4.193776	-0.733711
H	-1.541569	-3.084982	-2.080830
H	5.412887	0.787429	0.688664
H	4.709513	2.399452	0.581210
H	5.807896	1.828061	-0.668074
H	-2.178691	-3.516041	2.996781
H	-0.707095	-3.642851	2.045154
H	-2.191210	-4.414582	1.490099
H	-2.457472	2.342817	0.563192
H	-2.221624	3.505819	-0.735838
H	-0.517047	3.311509	1.804665
H	-0.253222	4.475200	0.494873
H	-1.725098	4.550441	1.461418

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	2.071676
S1	C6	1.850010
S2	C7	1.847060
S2	P3	2.077491
P3	O5	1.481880
P3	O4	1.604442
O4	C14	1.436587
C6	C10	1.517489
C6	C8	1.527653
C6	H16	1.092251
C7	C9	1.523820
C7	C11	1.521212
C7	H17	1.094161
C8	C12	1.523499
C8	H18	1.091918
C8	H19	1.094354
C9	H21	1.093454
C9	C13	1.524068
C9	H20	1.089839
C10	H24	1.090945
C10	H23	1.091242
C10	H22	1.087189
C11	H26	1.090111
C11	H25	1.091244
C11	H27	1.088922
C12	H30	1.089787
C12	H29	1.091199
C12	H28	1.089541
C13	H32	1.091498
C13	H31	1.089680
C13	H33	1.090078
C14	C15	1.511336
C14	H34	1.093710
C14	H35	1.089913
C15	H36	1.088708
C15	H38	1.090495
C15	H37	1.089882

Total SCF energy

	Value	Units
Total Energy	-1683.30832202	Eh
Nuclear Repulsion	1553.91899506	Eh
Electronic Energy	-3237.22731707	Eh
One Electron Energy	-5405.24097512	Eh
Two Electron Energy	2168.01365804	Eh
Potential Energy	-3361.87448801	Eh
Kinetic Energy	1678.56616600	Eh
Virial Ratio	2.00282512
Dispersion correction	-0.016872876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.42412	-9.20953	0.21459
y	-5.78574	5.80642	0.02068
z	10.86407	-10.84727	0.01680
μ [Debye]			0.54964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30832202	Eh
Final Single Point Energy	-1683.32519489
Nuclear Repulsion	1553.91899506	Eh
Dispersion correction	-0.016872876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License