Cadusafos_CONF566_water

Title:	Cadusafos_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386906
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_CONF566_water
S	1.248466	1.403816	-1.063537
S	-0.891598	-1.044640	-1.155804
P	-0.347029	0.590742	-0.012274
O	-1.496127	1.656942	-0.347669
O	-0.118156	0.341386	1.438750
C	2.752259	0.613848	-0.329466
C	-2.047128	-2.006530	-0.075001
C	2.673843	-0.908597	-0.323603
C	-1.314725	-2.819695	0.984071
C	3.099188	1.231879	1.012167
C	-3.168029	-1.155570	0.492577
C	4.007992	-1.554683	0.022797
C	-0.272964	-3.779432	0.436583
C	-1.519619	2.930912	0.335445
C	-2.433354	2.891733	1.534724
H	3.507525	0.914656	-1.061325
H	-2.472206	-2.696311	-0.810276
H	2.350767	-1.253818	-1.307303
H	1.916585	-1.241984	0.389967
H	-0.863739	-2.151378	1.718954
H	-2.082187	-3.387642	1.518897
H	4.092843	0.908513	1.325198
H	2.393686	0.938177	1.787333
H	3.114109	2.319482	0.956380
H	-2.814391	-0.474082	1.266295
H	-3.910907	-1.809365	0.952473
H	-3.668992	-0.573816	-0.279715
H	4.318481	-1.337658	1.044785
H	4.800504	-1.216081	-0.646895
H	3.936864	-2.638474	-0.071463
H	0.567565	-3.250910	-0.015501
H	-0.699333	-4.438142	-0.322794
H	0.125479	-4.408928	1.232867
H	-1.874053	3.648920	-0.403109
H	-0.508086	3.232287	0.621029
H	-2.064605	2.212710	2.303019
H	-2.490373	3.889420	1.970601
H	-3.443601	2.590286	1.256284

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	2.076499
S1	C6	1.850487
S2	P3	2.068500
S2	C7	1.851653
P3	O5	1.489977
P3	O4	1.603028
O4	C14	1.445751
C6	C8	1.524474
C6	C10	1.517334
C6	H16	1.093860
C7	C11	1.517464
C7	H17	1.094129
C7	C9	1.522920
C8	C12	1.522292
C8	H18	1.091431
C8	H19	1.092597
C9	H20	1.090912
C9	H21	1.094349
C9	C13	1.518586
C10	H23	1.088520
C10	H22	1.090827
C10	H24	1.089135
C11	H27	1.088961
C11	H26	1.091247
C11	H25	1.090012
C12	H28	1.089937
C12	H30	1.090205
C12	H29	1.091427
C13	H33	1.090454
C13	H31	1.090965
C13	H32	1.091945
C14	H34	1.089321
C14	H35	1.093428
C14	C15	1.508216
C15	H38	1.090412
C15	H36	1.089645
C15	H37	1.090238

Solvation input


CPCM Dielectric	-0.02280564Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.31344712	Eh
Nuclear Repulsion	1599.39409663	Eh
Electronic Energy	-3282.70754375	Eh
One Electron Energy	-5497.30750547	Eh
Two Electron Energy	2214.59996173	Eh
Potential Energy	-3361.86609669	Eh
Kinetic Energy	1678.55264957	Eh
Virial Ratio	2.00283625
Dispersion correction	-0.019541275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20947	-4.19154	0.01794
y	-9.85276	9.73905	-0.11372
z	12.03113	-12.15271	-0.12158
μ [Debye]			0.42558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31344712	Eh
Final Single Point Energy	-1683.33298839
CPCM Dielectric	-0.02280564	Eh
Nuclear Repulsion	1599.39409663	Eh
Dispersion correction	-0.019541275	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License