Cadusafos_CONF953_gas

Title:	Cadusafos_CONF953_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387065
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_CONF953_gas
S	0.869782	0.375163	-1.007791
S	-2.283279	-0.636449	-0.322714
P	-0.677264	0.461042	0.409868
O	-1.345839	1.893894	0.145260
O	-0.189987	0.161461	1.775825
C	2.317862	-0.123272	0.016713
C	-2.002451	-2.321199	0.377573
C	2.906032	1.075308	0.751064
C	-0.659483	-2.937097	0.004079
C	3.294152	-0.796914	-0.937314
C	-2.284718	-2.361442	1.870592
C	4.087546	0.709788	1.641139
C	-0.432026	-3.099411	-1.488994
C	-0.612760	3.094489	0.414467
C	-1.450919	4.269480	-0.026904
H	1.960279	-0.851819	0.746252
H	-2.787917	-2.879273	-0.142761
H	2.124480	1.518315	1.369579
H	3.203910	1.833418	0.021167
H	0.149265	-2.360151	0.459235
H	-0.621433	-3.919676	0.485248
H	3.668063	-0.098502	-1.687689
H	2.827605	-1.633283	-1.456657
H	4.152021	-1.185586	-0.388516
H	-1.536349	-1.808246	2.433074
H	-2.276387	-3.397577	2.215486
H	-3.262491	-1.940197	2.098382
H	4.405521	1.571744	2.227257
H	4.951530	0.373503	1.067984
H	3.821811	-0.081389	2.344086
H	-0.423913	-2.138690	-2.000836
H	-1.211283	-3.715707	-1.940484
H	0.524052	-3.586168	-1.682400
H	0.338592	3.073953	-0.125812
H	-0.391264	3.154155	1.482889
H	-2.397965	4.305703	0.510043
H	-0.914182	5.196619	0.174024
H	-1.660980	4.226667	-1.094881

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	1.842548
S1	P3	2.100115
S2	P3	2.078569
S2	C7	1.845982
P3	O4	1.603145
P3	O5	1.480887
O4	C14	1.432238
C6	H16	1.091271
C6	C10	1.522203
C6	C8	1.523748
C7	C9	1.523939
C7	C11	1.520000
C7	H17	1.095057
C8	H19	1.093715
C8	C12	1.523750
C8	H18	1.090706
C9	H21	1.094730
C9	C13	1.518996
C9	H20	1.092752
C10	H24	1.090039
C10	H22	1.091170
C10	H23	1.089448
C11	H27	1.088750
C11	H26	1.092061
C11	H25	1.087413
C12	H29	1.089983
C12	H28	1.089775
C12	H30	1.091197
C13	H31	1.088592
C13	H32	1.091286
C13	H33	1.090148
C14	H35	1.092770
C14	C15	1.509279
C14	H34	1.094255
C15	H37	1.089975
C15	H38	1.089281
C15	H36	1.089275

Total SCF energy

	Value	Units
Total Energy	-1683.30611163	Eh
Nuclear Repulsion	1587.22534678	Eh
Electronic Energy	-3270.53145841	Eh
One Electron Energy	-5471.79860761	Eh
Two Electron Energy	2201.26714919	Eh
Potential Energy	-3361.87490335	Eh
Kinetic Energy	1678.56879171	Eh
Virial Ratio	2.00282224
Dispersion correction	-0.018827646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43745	-14.84196	0.59549
y	-4.79146	4.76597	-0.02548
z	3.36218	-3.55612	-0.19394
μ [Debye]			1.59319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30611163	Eh
Final Single Point Energy	-1683.32493928
Nuclear Repulsion	1587.22534678	Eh
Dispersion correction	-0.018827646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License