Cadusafos_CONF354_gas

Title:	Cadusafos_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387134
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_CONF354_gas
S	1.204320	1.269911	-0.849463
S	-1.064538	-0.968640	-1.186622
P	-0.449371	0.502792	0.144787
O	-1.504716	1.696390	-0.058473
O	-0.245326	0.066336	1.546403
C	2.405890	-0.106288	-0.562055
C	-2.129987	-2.080746	-0.169397
C	3.616911	0.421692	0.199135
C	-1.320684	-2.997508	0.740501
C	2.772612	-0.729064	-1.897694
C	-3.223168	-1.325595	0.568184
C	3.303563	0.948972	1.589863
C	-0.322286	-3.883344	0.012923
C	-1.772993	2.620861	1.005200
C	-0.610053	3.541257	1.301927
H	1.899909	-0.849943	0.058930
H	-2.593038	-2.686240	-0.955762
H	4.113572	1.193493	-0.396582
H	4.330821	-0.405029	0.274530
H	-0.816753	-2.397357	1.499091
H	-2.039315	-3.629144	1.273903
H	3.478906	-1.547998	-1.745778
H	3.242128	-0.002398	-2.561634
H	1.892911	-1.129091	-2.399666
H	-3.939998	-2.036083	0.983754
H	-3.761766	-0.649589	-0.093913
H	-2.814874	-0.750445	1.398292
H	2.776715	0.205220	2.188264
H	2.673044	1.836225	1.546641
H	4.220604	1.216906	2.115046
H	0.455482	-3.294985	-0.474509
H	-0.807919	-4.489296	-0.754929
H	0.165970	-4.565761	0.708968
H	-2.067554	2.075171	1.903764
H	-2.636020	3.190465	0.662188
H	-0.275777	4.064809	0.406832
H	-0.920089	4.287940	2.033848
H	0.236461	2.998616	1.721464

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	1.849405
S1	P3	2.076463
S2	P3	2.077545
S2	C7	1.845727
P3	O4	1.606158
P3	O5	1.482112
O4	C14	1.434580
C6	H16	1.093006
C6	C10	1.518640
C6	C8	1.524711
C7	C11	1.519646
C7	H17	1.095175
C7	C9	1.524250
C8	C12	1.519979
C8	H18	1.094179
C8	H19	1.094906
C9	H20	1.090682
C9	H21	1.095405
C9	C13	1.520156
C10	H23	1.090553
C10	H24	1.088977
C10	H22	1.092054
C11	H25	1.091484
C11	H26	1.088781
C11	H27	1.089303
C12	H28	1.090330
C12	H30	1.090216
C12	H29	1.089330
C13	H32	1.092069
C13	H31	1.090266
C13	H33	1.090214
C14	H34	1.091770
C14	C15	1.512483
C14	H35	1.089459
C15	H36	1.089515
C15	H37	1.090581
C15	H38	1.089521

Total SCF energy

	Value	Units
Total Energy	-1683.30651762	Eh
Nuclear Repulsion	1603.14644394	Eh
Electronic Energy	-3286.45296156	Eh
One Electron Energy	-5503.79367859	Eh
Two Electron Energy	2217.34071703	Eh
Potential Energy	-3361.87820338	Eh
Kinetic Energy	1678.57168575	Eh
Virial Ratio	2.00282075
Dispersion correction	-0.019341819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.60340	-6.72285	-0.11944
y	-7.56220	7.41137	-0.15083
z	8.30719	-8.26105	0.04614
μ [Debye]			0.50290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30651762	Eh
Final Single Point Energy	-1683.32585944
Nuclear Repulsion	1603.14644394	Eh
Dispersion correction	-0.019341819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License