Cadusafos_CONF525_gas

Title:	Cadusafos_CONF525_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387119
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_CONF525_gas
S	1.388644	0.076488	-1.073455
S	-1.904501	-0.381794	-0.989590
P	-0.323343	0.532865	0.015070
O	-0.593824	2.053806	-0.423139
O	-0.223636	0.250372	1.467186
C	2.635714	-0.175375	0.264882
C	-2.031602	-2.049643	-0.211500
C	3.497462	1.063795	0.466088
C	-0.711353	-2.814390	-0.229333
C	3.459899	-1.394506	-0.120926
C	-2.685357	-1.968426	1.158114
C	2.736131	2.300140	0.914456
C	-0.893295	-4.300827	0.053176
C	-1.670228	2.793357	0.174773
C	-1.212590	3.532678	1.411119
H	2.074076	-0.386373	1.176158
H	-2.719564	-2.541693	-0.906827
H	4.047054	1.275230	-0.455670
H	4.251328	0.808347	1.218278
H	-0.234448	-2.686553	-1.202608
H	-0.032797	-2.381928	0.509573
H	2.836975	-2.282093	-0.221006
H	4.209797	-1.591442	0.647244
H	3.986876	-1.243127	-1.064151
H	-3.633417	-1.434851	1.108813
H	-2.041194	-1.456475	1.870094
H	-2.892100	-2.969627	1.539623
H	2.142807	2.099943	1.807418
H	2.060217	2.655472	0.137629
H	3.425896	3.111696	1.145766
H	0.059480	-4.823800	-0.029216
H	-1.580382	-4.760849	-0.659292
H	-1.277546	-4.488798	1.055586
H	-2.509454	2.130243	0.404425
H	-2.007929	3.487084	-0.595138
H	-0.377592	4.196233	1.187404
H	-2.031297	4.141108	1.796932
H	-0.906220	2.839773	2.193035

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	2.079439
S1	C6	1.846555
S2	P3	2.084707
S2	C7	1.844803
P3	O5	1.482695
P3	O4	1.605755
O4	C14	1.436343
C6	H16	1.091046
C6	C10	1.521318
C6	C8	1.522707
C7	H17	1.094936
C7	C9	1.525848
C7	C11	1.519814
C8	H18	1.093798
C8	C12	1.519608
C8	H19	1.095152
C9	C13	1.523945
C9	H20	1.091350
C9	H21	1.092448
C10	H24	1.091006
C10	H22	1.088972
C10	H23	1.091428
C11	H25	1.089014
C11	H26	1.088097
C11	H27	1.091190
C12	H30	1.089910
C12	H29	1.089303
C12	H28	1.090639
C13	H33	1.089866
C13	H32	1.091476
C13	H31	1.089986
C14	H34	1.093965
C14	H35	1.089983
C14	C15	1.511483
C15	H38	1.088748
C15	H37	1.090559
C15	H36	1.089759

Total SCF energy

	Value	Units
Total Energy	-1683.30652843	Eh
Nuclear Repulsion	1593.67981681	Eh
Electronic Energy	-3276.98634524	Eh
One Electron Energy	-5484.84621914	Eh
Two Electron Energy	2207.85987389	Eh
Potential Energy	-3361.87671945	Eh
Kinetic Energy	1678.57019102	Eh
Virial Ratio	2.00282165
Dispersion correction	-0.019115652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35171	-6.36479	-0.01308
y	-6.42525	6.20956	-0.21569
z	11.14775	-11.04454	0.10320
μ [Debye]			0.60869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30652843	Eh
Final Single Point Energy	-1683.32564409
Nuclear Repulsion	1593.67981681	Eh
Dispersion correction	-0.019115652	Eh

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