Cadusafos_CONF635_gas

Title:	Cadusafos_CONF635_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387112
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_CONF635_gas
S	1.360470	0.697652	1.392782
S	-0.549924	-0.801997	-0.964738
P	-0.493689	0.709723	0.477615
O	-0.424005	1.997092	-0.479885
O	-1.566440	0.639763	1.489803
C	2.533232	0.766883	-0.030014
C	-1.000326	-2.238915	0.103977
C	3.672861	-0.212902	0.232013
C	-2.512960	-2.355888	0.260854
C	3.018035	2.191891	-0.229272
C	-0.344794	-3.474598	-0.493463
C	3.248999	-1.672456	0.234912
C	-3.273702	-2.641497	-1.024570
C	-1.607198	2.447881	-1.160212
C	-2.352022	3.474429	-0.338864
H	1.987898	0.431764	-0.915780
H	-0.559255	-2.048269	1.084929
H	4.168714	0.041631	1.173533
H	4.420392	-0.053502	-0.551432
H	-2.700602	-3.159492	0.980975
H	-2.884119	-1.441806	0.724277
H	2.188116	2.868907	-0.419487
H	3.697689	2.239204	-1.082696
H	3.556087	2.553192	0.647559
H	-0.631504	-4.356545	0.082365
H	0.740945	-3.395600	-0.469937
H	-0.645391	-3.643526	-1.527572
H	2.536381	-1.880197	1.032880
H	4.109311	-2.326050	0.377460
H	2.776399	-1.943793	-0.710440
H	-3.093573	-1.870688	-1.774930
H	-4.346111	-2.666485	-0.833016
H	-3.002549	-3.603293	-1.460902
H	-2.253611	1.600268	-1.406518
H	-1.259217	2.873028	-2.101642
H	-3.203805	3.849803	-0.907067
H	-2.725020	3.040975	0.587587
H	-1.712720	4.321571	-0.093151

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	1.845132
S1	P3	2.067748
S2	P3	2.090177
S2	C7	1.846550
P3	O4	1.605921
P3	O5	1.476555
O4	C14	1.437359
C6	H16	1.092829
C6	C10	1.518350
C6	C8	1.525579
C7	H17	1.092317
C7	C9	1.525239
C7	C11	1.521042
C8	C12	1.519857
C8	H18	1.094128
C8	H19	1.094531
C9	H20	1.095246
C9	C13	1.520729
C9	H21	1.089984
C10	H23	1.092017
C10	H22	1.087795
C10	H24	1.090354
C11	H26	1.088863
C11	H25	1.091609
C11	H27	1.090081
C12	H29	1.089790
C12	H28	1.089832
C12	H30	1.091176
C13	H31	1.090703
C13	H33	1.090395
C13	H32	1.089669
C14	C15	1.511018
C14	H35	1.090014
C14	H34	1.094059
C15	H38	1.089372
C15	H37	1.088725
C15	H36	1.090548

Total SCF energy

	Value	Units
Total Energy	-1683.30775616	Eh
Nuclear Repulsion	1588.69439966	Eh
Electronic Energy	-3272.00215582	Eh
One Electron Energy	-5474.62365895	Eh
Two Electron Energy	2202.62150313	Eh
Potential Energy	-3361.88514098	Eh
Kinetic Energy	1678.57738482	Eh
Virial Ratio	2.00281808
Dispersion correction	-0.018669135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73859	-1.20090	0.53769
y	-9.20914	8.97350	-0.23564
z	-8.10699	7.02223	-1.08475
μ [Debye]			3.13510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30775616	Eh
Final Single Point Energy	-1683.32642529
Nuclear Repulsion	1588.69439966	Eh
Dispersion correction	-0.018669135	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License