Cadusafos_CONF107_gas

Title:	Cadusafos_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387157
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_CONF107_gas
S	0.832222	0.542481	-0.982287
S	-1.251447	-1.010256	1.221120
P	-0.472301	0.822807	0.629410
O	-1.707573	1.530504	-0.116191
O	0.127810	1.527739	1.779891
C	2.426256	0.313368	-0.079568
C	-1.927742	-1.716271	-0.343205
C	3.527247	0.597150	-1.101304
C	-1.664504	-3.219911	-0.352457
C	2.525532	-1.063897	0.548487
C	-3.406909	-1.393613	-0.465013
C	4.923933	0.565855	-0.493317
C	-0.196182	-3.604908	-0.423525
C	-1.892676	2.952866	-0.041460
C	-0.943007	3.717224	-0.935611
H	2.447456	1.080335	0.696795
H	-1.372313	-1.263471	-1.169211
H	3.352295	1.579043	-1.546856
H	3.464467	-0.129243	-1.917007
H	-2.136449	-3.680660	0.520639
H	-2.189210	-3.625992	-1.222787
H	1.708985	-1.248037	1.244385
H	3.455829	-1.160244	1.109986
H	2.503361	-1.844663	-0.212589
H	-3.973182	-1.836094	0.354966
H	-3.800738	-1.796499	-1.400575
H	-3.583719	-0.320857	-0.458233
H	5.199032	-0.427995	-0.141916
H	5.005152	1.252376	0.350800
H	5.667267	0.864593	-1.232037
H	0.343509	-3.296075	0.470393
H	0.291527	-3.137058	-1.280161
H	-0.083873	-4.684234	-0.524532
H	-1.796631	3.281343	0.994994
H	-2.925351	3.115130	-0.348697
H	-1.207018	4.775200	-0.918093
H	0.089099	3.625334	-0.600522
H	-1.000223	3.371446	-1.967091

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	1.846169
S1	P3	2.092350
S2	P3	2.077814
S2	C7	1.844707
P3	O4	1.607063
P3	O5	1.476709
O4	C14	1.436301
C6	C10	1.516960
C6	H16	1.091525
C6	C8	1.528613
C7	C9	1.526536
C7	H17	1.093533
C7	C11	1.518842
C8	C12	1.523601
C8	H18	1.092355
C8	H19	1.094056
C9	C13	1.519619
C9	H20	1.094220
C9	H21	1.094391
C10	H23	1.090879
C10	H22	1.088545
C10	H24	1.090561
C11	H26	1.092106
C11	H25	1.090330
C11	H27	1.087250
C12	H29	1.091073
C12	H30	1.089723
C12	H28	1.089449
C13	H33	1.089844
C13	H32	1.091132
C13	H31	1.088914
C14	H35	1.089560
C14	H34	1.091494
C14	C15	1.511827
C15	H38	1.089398
C15	H36	1.090560
C15	H37	1.089023

Total SCF energy

	Value	Units
Total Energy	-1683.30571489	Eh
Nuclear Repulsion	1580.73527454	Eh
Electronic Energy	-3264.04098943	Eh
One Electron Energy	-5458.74734609	Eh
Two Electron Energy	2194.70635666	Eh
Potential Energy	-3361.87427676	Eh
Kinetic Energy	1678.56856187	Eh
Virial Ratio	2.00282214
Dispersion correction	-0.018572568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53800	-9.58849	-0.05049
y	-7.34043	7.09585	-0.24458
z	-9.18982	8.07549	-1.11433
μ [Debye]			2.90266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30571489	Eh
Final Single Point Energy	-1683.32428746
Nuclear Repulsion	1580.73527454	Eh
Dispersion correction	-0.018572568	Eh

Report data

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