Cadusafos_CONF73_gas

Title:	Cadusafos_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387098
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_CONF73_gas
S	1.446225	1.294639	-0.614138
S	-0.607571	-1.194880	-0.543220
P	-0.103716	0.522679	0.538328
O	-1.261997	1.606280	0.323774
O	0.159421	0.259595	1.964792
C	2.742366	0.007260	-0.318421
C	-1.500292	-2.159410	0.751809
C	3.921533	0.628386	0.420591
C	-2.830700	-1.526469	1.147520
C	3.131520	-0.603810	-1.652570
C	-1.635667	-3.577342	0.216500
C	3.596793	1.117713	1.822143
C	-3.844067	-1.371516	0.024302
C	-1.792873	1.979951	-0.949665
C	-1.398483	3.397629	-1.293380
H	2.290794	-0.761684	0.312392
H	-0.844249	-2.164542	1.622946
H	4.337371	1.442570	-0.180131
H	4.703514	-0.136256	0.472787
H	-3.256071	-2.152535	1.938589
H	-2.639824	-0.558476	1.613496
H	3.538327	0.145527	-2.332189
H	2.275250	-1.072501	-2.134466
H	3.896650	-1.367730	-1.502345
H	-2.152683	-4.196235	0.951487
H	-0.661110	-4.026041	0.029406
H	-2.206157	-3.617339	-0.711107
H	4.492286	1.499640	2.311364
H	3.191141	0.316752	2.439783
H	2.856835	1.916452	1.806158
H	-4.741773	-0.873126	0.389139
H	-4.153501	-2.332516	-0.387399
H	-3.444181	-0.774868	-0.795758
H	-2.877296	1.887946	-0.871747
H	-1.466981	1.285352	-1.729191
H	-1.874763	3.693102	-2.228484
H	-1.716694	4.094297	-0.518979
H	-0.321123	3.496229	-1.422404

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	2.080004
S1	C6	1.850615
S2	P3	2.091321
S2	C7	1.845093
P3	O5	1.474196
P3	O4	1.600575
O4	C14	1.429373
C6	H16	1.092299
C6	C10	1.518157
C6	C8	1.523933
C7	H17	1.090550
C7	C9	1.525512
C7	C11	1.521648
C8	H18	1.093930
C8	C12	1.519620
C8	H19	1.094941
C9	H20	1.094847
C9	C13	1.520704
C9	H21	1.091136
C10	H22	1.090358
C10	H23	1.088620
C10	H24	1.091588
C11	H26	1.089080
C11	H27	1.089731
C11	H25	1.091119
C12	H29	1.089757
C12	H28	1.089547
C12	H30	1.088934
C13	H31	1.089667
C13	H32	1.090306
C13	H33	1.090136
C14	H34	1.091105
C14	H35	1.093771
C14	C15	1.511124
C15	H36	1.090214
C15	H37	1.089175
C15	H38	1.089529

Total SCF energy

	Value	Units
Total Energy	-1683.30604626	Eh
Nuclear Repulsion	1590.09653936	Eh
Electronic Energy	-3273.40258562	Eh
One Electron Energy	-5477.42540111	Eh
Two Electron Energy	2204.02281550	Eh
Potential Energy	-3361.88519675	Eh
Kinetic Energy	1678.57915049	Eh
Virial Ratio	2.00281601
Dispersion correction	-0.018347780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43366	1.19469	-0.23897
y	-5.93522	5.50384	-0.43138
z	-2.60295	1.59492	-1.00803
μ [Debye]			2.85239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30604626	Eh
Final Single Point Energy	-1683.32439404
Nuclear Repulsion	1590.09653936	Eh
Dispersion correction	-0.018347780	Eh

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