Cadusafos_CONF379_gas

Title:	Cadusafos_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387131
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_CONF379_gas
S	1.471632	0.250354	1.116368
S	-1.003519	-0.395460	-1.136777
P	-0.534001	0.533637	0.679132
O	-0.559831	2.067842	0.205211
O	-1.384568	0.154743	1.825204
C	2.325793	0.847540	-0.406839
C	-1.578965	-2.074956	-0.631362
C	3.502626	-0.077115	-0.704782
C	-0.573956	-2.801633	0.257959
C	2.765208	2.290115	-0.224846
C	-2.988932	-2.014622	-0.067520
C	3.114809	-1.503434	-1.057373
C	-0.895358	-4.283159	0.412694
C	-1.806829	2.719445	-0.079982
C	-1.630593	4.201714	0.146591
H	1.609944	0.772896	-1.229729
H	-1.603687	-2.580268	-1.602447
H	4.197631	-0.070640	0.140269
H	4.047961	0.369061	-1.542215
H	0.423629	-2.691845	-0.170742
H	-0.546129	-2.330436	1.241998
H	3.252362	2.648803	-1.134190
H	3.478046	2.382711	0.594985
H	1.920744	2.941409	-0.013335
H	-3.660231	-1.493517	-0.748801
H	-3.004445	-1.500152	0.891065
H	-3.383388	-3.021835	0.075594
H	2.390020	-1.524165	-1.872770
H	2.669666	-2.017640	-0.206558
H	3.987655	-2.075376	-1.371475
H	-0.115223	-4.781923	0.987496
H	-0.959088	-4.783106	-0.555774
H	-1.836284	-4.448217	0.936877
H	-2.593115	2.323399	0.566896
H	-2.088066	2.510126	-1.114814
H	-0.847279	4.612491	-0.489876
H	-2.559563	4.721519	-0.088274
H	-1.378683	4.413707	1.184921

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	2.072194
S1	C6	1.845639
S2	C7	1.845884
S2	P3	2.093130
P3	O4	1.605943
P3	O5	1.476654
O4	C14	1.435592
C6	C10	1.518957
C6	H16	1.093233
C6	C8	1.526006
C7	C11	1.519725
C7	H17	1.094969
C7	C9	1.526104
C8	C12	1.519575
C8	H18	1.094160
C8	H19	1.094421
C9	C13	1.523864
C9	H20	1.091336
C9	H21	1.091391
C10	H24	1.087217
C10	H23	1.090337
C10	H22	1.092192
C11	H25	1.089191
C11	H27	1.091126
C11	H26	1.088028
C12	H29	1.089241
C12	H28	1.091156
C12	H30	1.089788
C13	H33	1.089658
C13	H32	1.091759
C13	H31	1.089850
C14	C15	1.509807
C14	H34	1.092497
C14	H35	1.092605
C15	H38	1.089279
C15	H37	1.090112
C15	H36	1.089683

Total SCF energy

	Value	Units
Total Energy	-1683.30632551	Eh
Nuclear Repulsion	1588.93080334	Eh
Electronic Energy	-3272.23712884	Eh
One Electron Energy	-5475.14562936	Eh
Two Electron Energy	2202.90850051	Eh
Potential Energy	-3361.87438119	Eh
Kinetic Energy	1678.56805569	Eh
Virial Ratio	2.00282280
Dispersion correction	-0.018802551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80884	-3.52761	0.28124
y	-6.43207	6.59814	0.16607
z	-7.20797	5.97855	-1.22943
μ [Debye]			3.23334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30632551	Eh
Final Single Point Energy	-1683.32512806
Nuclear Repulsion	1588.93080334	Eh
Dispersion correction	-0.018802551	Eh

Report data

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