Cadusafos_CONF1023_gas

Title:	Cadusafos_CONF1023_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387163
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_CONF1023_gas
S	1.324291	1.344572	-0.604856
S	-0.650970	-1.176897	-1.089455
P	-0.269257	0.339529	0.273394
O	-1.460092	1.389648	0.024810
O	-0.089033	-0.114986	1.670656
C	2.710950	0.214104	-0.149143
C	-1.593501	-2.358163	-0.032943
C	3.240859	0.547561	1.240219
C	-3.032532	-1.888005	0.147216
C	3.752165	0.343514	-1.250755
C	-1.477227	-3.717583	-0.706579
C	4.314488	-0.424224	1.714865
C	-3.840640	-2.780516	1.080335
C	-1.577900	2.533702	0.883597
C	-2.695613	3.402082	0.356907
H	2.306211	-0.801994	-0.159023
H	-1.086428	-2.382206	0.933567
H	2.409068	0.532707	1.944409
H	3.633005	1.568450	1.236136
H	-3.028074	-0.872564	0.546587
H	-3.514401	-1.827108	-0.832273
H	4.156607	1.356043	-1.297354
H	3.331100	0.100657	-2.225188
H	4.584044	-0.337341	-1.069895
H	-1.966132	-4.482120	-0.102640
H	-0.436123	-4.012756	-0.830317
H	-1.950328	-3.717578	-1.689955
H	5.217915	-0.379922	1.106266
H	3.951439	-1.453242	1.700216
H	4.605863	-0.197847	2.740185
H	-3.991573	-3.779939	0.672421
H	-4.827376	-2.352967	1.257333
H	-3.351079	-2.885036	2.049939
H	-0.634695	3.088974	0.896348
H	-1.782657	2.204856	1.904972
H	-3.643883	2.865123	0.348202
H	-2.810914	4.278198	0.994832
H	-2.486443	3.746936	-0.655426

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	C6	1.846200
S1	P3	2.078661
S2	P3	2.074273
S2	C7	1.843901
P3	O5	1.480340
P3	O4	1.607057
O4	C14	1.435358
C6	C10	1.521323
C6	C8	1.523917
C6	H16	1.093785
C7	C9	1.524571
C7	C11	1.521620
C7	H17	1.091715
C8	H19	1.093622
C8	H18	1.089945
C8	C12	1.523921
C9	H21	1.093300
C9	H20	1.091163
C9	C13	1.523261
C10	H22	1.091311
C10	H23	1.088942
C10	H24	1.090090
C11	H27	1.091262
C11	H25	1.090086
C11	H26	1.089190
C12	H28	1.090200
C12	H30	1.089691
C12	H29	1.091282
C13	H31	1.089964
C13	H33	1.091204
C13	H32	1.089851
C14	C15	1.510221
C14	H35	1.092370
C14	H34	1.094589
C15	H37	1.089872
C15	H38	1.089722
C15	H36	1.089778

Total SCF energy

	Value	Units
Total Energy	-1683.30924041	Eh
Nuclear Repulsion	1549.22237264	Eh
Electronic Energy	-3232.53161305	Eh
One Electron Energy	-5395.83531161	Eh
Two Electron Energy	2163.30369855	Eh
Potential Energy	-3361.87515343	Eh
Kinetic Energy	1678.56591302	Eh
Virial Ratio	2.00282582
Dispersion correction	-0.016446233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12985	-0.21217	-0.08232
y	-7.66244	7.63848	-0.02396
z	6.40203	-6.47968	-0.07765
μ [Debye]			0.29401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30924041	Eh
Final Single Point Energy	-1683.32568664
Nuclear Repulsion	1549.22237264	Eh
Dispersion correction	-0.016446233	Eh

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