Cadusafos_CONF71_water

Title:	Cadusafos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386892
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_CONF71_water
S	1.120376	-0.220779	-0.660616
S	-2.138068	-0.515202	-0.332694
P	-0.451409	0.227981	0.626181
O	-0.711913	1.805880	0.560011
O	-0.211719	-0.188112	2.034277
C	2.590949	0.047132	0.431950
C	-2.255543	-2.294222	0.178518
C	2.809472	1.511956	0.789654
C	-1.031437	-3.121089	-0.183105
C	3.767724	-0.583307	-0.296017
C	-2.662079	-2.430822	1.633394
C	3.081271	2.438898	-0.383106
C	-0.746119	-3.203109	-1.671543
C	-0.892254	2.547802	-0.661396
C	-0.517627	3.985399	-0.411305
H	2.396460	-0.518760	1.343318
H	-3.090965	-2.615429	-0.450337
H	3.660008	1.537238	1.477795
H	1.956739	1.879220	1.363798
H	-0.156941	-2.753705	0.359120
H	-1.218734	-4.127845	0.201552
H	4.669196	-0.451386	0.304551
H	3.949679	-0.128456	-1.269785
H	3.620165	-1.652602	-0.443888
H	-1.860789	-2.141848	2.309981
H	-2.907844	-3.474758	1.835329
H	-3.541208	-1.831078	1.864201
H	2.269920	2.419643	-1.112184
H	4.003486	2.180023	-0.904209
H	3.184578	3.466821	-0.035449
H	0.130577	-3.822203	-1.862158
H	-0.554698	-2.222569	-2.106976
H	-1.587586	-3.646189	-2.206775
H	-1.936779	2.466034	-0.968646
H	-0.270906	2.123634	-1.453718
H	-0.668900	4.555219	-1.327962
H	-1.136160	4.433354	0.366293
H	0.529962	4.082476	-0.125425

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	1.851503
S1	P3	2.080322
S2	P3	2.077638
S2	C7	1.854737
P3	O4	1.600627
P3	O5	1.487723
O4	C14	1.440419
C6	C8	1.523619
C6	C10	1.520588
C6	H16	1.090253
C7	C9	1.520827
C7	C11	1.516771
C7	H17	1.093875
C8	H18	1.094344
C8	H19	1.091640
C8	C12	1.519362
C9	H21	1.093892
C9	C13	1.517755
C9	H20	1.092576
C10	H22	1.091209
C10	H24	1.089510
C10	H23	1.090056
C11	H25	1.087815
C11	H26	1.091321
C11	H27	1.088959
C12	H30	1.090029
C12	H29	1.090433
C12	H28	1.090970
C13	H32	1.089818
C13	H33	1.091265
C13	H31	1.090049
C14	H35	1.092596
C14	H34	1.091843
C14	C15	1.506511
C15	H36	1.089880
C15	H37	1.089911
C15	H38	1.090227

Solvation input


CPCM Dielectric	-0.02689687Eh
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	-1683.31439910	Eh
Nuclear Repulsion	1599.12200194	Eh
Electronic Energy	-3282.43640104	Eh
One Electron Energy	-5496.30742261	Eh
Two Electron Energy	2213.87102157	Eh
Potential Energy	-3361.85536259	Eh
Kinetic Energy	1678.54096349	Eh
Virial Ratio	2.00284380
Dispersion correction	-0.019247942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15711	-10.65665	0.50047
y	-0.07148	0.00558	-0.06589
z	-4.63344	2.99058	-1.64286
μ [Debye]			4.36849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3143991	Eh
Final Single Point Energy	-1683.33364704
CPCM Dielectric	-0.02689687	Eh
Nuclear Repulsion	1599.12200194	Eh
Dispersion correction	-0.019247942	Eh

Report data

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