Cadusafos_CONF809_gas

Title:	Cadusafos_CONF809_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387086
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_CONF809_gas
S	1.574223	0.720013	-0.630299
S	-0.730970	-1.601348	-0.517609
P	-0.183708	0.197667	0.357387
O	-1.230665	1.237405	-0.283407
O	-0.103517	0.183610	1.835159
C	2.833034	0.134594	0.586168
C	-1.937904	-2.230885	0.729172
C	4.140023	0.861121	0.279866
C	-3.230855	-1.422469	0.768681
C	2.989621	-1.373609	0.526451
C	-2.150503	-3.701955	0.400678
C	4.088253	2.371011	0.456560
C	-3.985183	-1.328640	-0.547614
C	-1.223333	2.599962	0.165591
C	-2.201548	3.376853	-0.680978
H	2.472149	0.435113	1.571364
H	-1.442100	-2.149017	1.697431
H	4.472315	0.607897	-0.731329
H	4.894314	0.444613	0.954469
H	-3.869355	-1.885057	1.528747
H	-3.012250	-0.419974	1.140573
H	3.742452	-1.697046	1.248466
H	3.307490	-1.697312	-0.464765
H	2.059380	-1.886442	0.764716
H	-1.219773	-4.263164	0.473892
H	-2.551190	-3.849179	-0.602160
H	-2.859304	-4.134911	1.108597
H	5.077306	2.808185	0.320473
H	3.741879	2.638172	1.455987
H	3.417758	2.842810	-0.260701
H	-3.387162	-0.832246	-1.311014
H	-4.901348	-0.752772	-0.418818
H	-4.271686	-2.309182	-0.928912
H	-0.215472	3.015604	0.070082
H	-1.500460	2.638618	1.221443
H	-2.223022	4.416850	-0.355019
H	-1.917855	3.358844	-1.732979
H	-3.210668	2.975101	-0.589459

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	1.845837
S1	P3	2.082952
S2	P3	2.074022
S2	C7	1.845933
P3	O5	1.480013
P3	O4	1.608661
O4	C14	1.434648
C6	H16	1.091403
C6	C10	1.517485
C6	C8	1.526395
C7	H17	1.090894
C7	C9	1.525392
C7	C11	1.522220
C8	H19	1.094314
C8	C12	1.521075
C8	H18	1.094100
C9	H20	1.095158
C9	C13	1.520016
C9	H21	1.091370
C10	H23	1.090107
C10	H22	1.092095
C10	H24	1.088630
C11	H25	1.089300
C11	H26	1.089912
C11	H27	1.091329
C12	H28	1.089893
C12	H29	1.090965
C12	H30	1.089321
C13	H31	1.089411
C13	H33	1.090383
C13	H32	1.089757
C14	H35	1.092299
C14	C15	1.509021
C14	H34	1.094378
C15	H36	1.090094
C15	H37	1.089730
C15	H38	1.090002

Total SCF energy

	Value	Units
Total Energy	-1683.30898822	Eh
Nuclear Repulsion	1565.95444630	Eh
Electronic Energy	-3249.26343452	Eh
One Electron Energy	-5429.35048559	Eh
Two Electron Energy	2180.08705106	Eh
Potential Energy	-3361.88194280	Eh
Kinetic Energy	1678.57295458	Eh
Virial Ratio	2.00282146
Dispersion correction	-0.017259708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18248	2.14776	-0.03472
y	0.74221	-0.58463	0.15758
z	2.64847	-2.67421	-0.02574
μ [Debye]			0.41532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30898822	Eh
Final Single Point Energy	-1683.32624793
Nuclear Repulsion	1565.9544463	Eh
Dispersion correction	-0.017259708	Eh

Report data

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