Cadusafos_CONF968_water

Title:	Cadusafos_CONF968_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386862
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_CONF968_water
S	1.309035	1.478278	-0.780860
S	-0.643503	-1.116840	-1.253514
P	-0.372177	0.531609	-0.023649
O	-1.544622	1.521831	-0.470500
O	-0.328443	0.172576	1.422539
C	2.629522	0.322297	-0.192263
C	-1.416189	-2.337815	-0.099477
C	3.062039	0.676512	1.224172
C	-2.866107	-1.977339	0.199093
C	3.754591	0.410048	-1.209018
C	-1.258392	-3.693012	-0.770328
C	4.017254	-0.351761	1.813805
C	-3.481651	-2.875785	1.263377
C	-1.619552	2.918065	-0.100377
C	-1.458732	3.189121	1.375919
H	2.201772	-0.683704	-0.216710
H	-0.824977	-2.317622	0.816884
H	2.183188	0.748954	1.864618
H	3.527799	1.665508	1.219673
H	-2.925412	-0.942593	0.542276
H	-3.446872	-2.031991	-0.725232
H	4.183756	1.412711	-1.243161
H	3.413017	0.148104	-2.209623
H	4.552699	-0.282739	-0.942459
H	-1.816053	-3.746114	-1.706541
H	-1.637596	-4.476648	-0.114509
H	-0.213488	-3.921309	-0.977751
H	4.965578	-0.394432	1.278159
H	3.579669	-1.351528	1.797921
H	4.241732	-0.108300	2.852349
H	-3.544803	-3.916001	0.944107
H	-4.494118	-2.547190	1.498443
H	-2.902799	-2.844669	2.188049
H	-2.605218	3.231908	-0.438473
H	-0.881381	3.475415	-0.680567
H	-0.445449	3.002995	1.729962
H	-1.675193	4.243232	1.550570
H	-2.156195	2.603448	1.974002

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	1.851060
S1	P3	2.072685
S2	P3	2.074505
S2	C7	1.849223
P3	O5	1.490730
P3	O4	1.598388
O4	C14	1.446401
C6	C10	1.518970
C6	C8	1.522770
C6	H16	1.093438
C7	H17	1.090714
C7	C11	1.520362
C7	C9	1.523597
C8	H19	1.093191
C8	H18	1.089861
C8	C12	1.522317
C9	H21	1.093001
C9	H20	1.091783
C9	C13	1.522761
C10	H22	1.091184
C10	H23	1.089265
C10	H24	1.089947
C11	H25	1.091009
C11	H26	1.089945
C11	H27	1.089481
C12	H28	1.089980
C12	H30	1.090063
C12	H29	1.091452
C13	H33	1.091355
C13	H32	1.090101
C13	H31	1.089941
C14	H34	1.088276
C14	H35	1.091859
C14	C15	1.509564
C15	H37	1.090187
C15	H38	1.089574
C15	H36	1.089372

Solvation input


CPCM Dielectric	-0.02444812Eh
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	-1683.31441258	Eh
Nuclear Repulsion	1563.61088468	Eh
Electronic Energy	-3246.92529726	Eh
One Electron Energy	-5425.61135039	Eh
Two Electron Energy	2178.68605313	Eh
Potential Energy	-3361.85605222	Eh
Kinetic Energy	1678.54163964	Eh
Virial Ratio	2.00284340
Dispersion correction	-0.017020163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39942	-3.06814	0.33128
y	-9.04002	8.99967	-0.04035
z	10.22763	-10.59178	-0.36415
μ [Debye]			1.25551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31441258	Eh
Final Single Point Energy	-1683.33143274
CPCM Dielectric	-0.02444812	Eh
Nuclear Repulsion	1563.61088468	Eh
Dispersion correction	-0.017020163	Eh

Report data

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