Cadusafos_CONF884_water

Title:	Cadusafos_CONF884_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386875
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_CONF884_water
S	1.306972	1.414027	-0.747628
S	-1.010033	-0.785896	-1.256494
P	-0.399087	0.625185	0.127661
O	-1.447107	1.818975	-0.073835
O	-0.230365	0.146325	1.530026
C	2.487046	0.017753	-0.445107
C	-2.070881	-1.967012	-0.303775
C	3.198549	0.208194	0.888183
C	-1.257713	-2.937190	0.542401
C	3.424403	-0.034265	-1.638853
C	-3.176561	-1.271248	0.468454
C	4.054715	-0.991683	1.270018
C	-0.221698	-3.735943	-0.230069
C	-1.474788	2.934915	0.849242
C	-2.500894	2.716204	1.930890
H	1.892777	-0.900402	-0.421019
H	-2.522361	-2.524196	-1.130157
H	2.456751	0.376822	1.669619
H	3.814186	1.110387	0.841510
H	-0.784078	-2.405041	1.368074
H	-1.977268	-3.625392	0.995937
H	2.877545	-0.185428	-2.568623
H	4.123051	-0.864108	-1.530695
H	4.010031	0.882029	-1.729065
H	-3.741807	-0.586916	-0.162439
H	-2.794236	-0.717681	1.325138
H	-3.869501	-2.022819	0.849883
H	3.460555	-1.906976	1.299182
H	4.486808	-0.849650	2.260804
H	4.880081	-1.151252	0.576241
H	0.581210	-3.102142	-0.609453
H	-0.669326	-4.252094	-1.081964
H	0.234252	-4.492140	0.410417
H	-1.724683	3.803202	0.242037
H	-0.483729	3.107663	1.274204
H	-2.236684	1.880718	2.577836
H	-2.563022	3.611849	2.549227
H	-3.489180	2.534248	1.509784

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	2.073413
S1	C6	1.853018
S2	P3	2.068886
S2	C7	1.851515
P3	O5	1.491443
P3	O4	1.601275
O4	C14	1.448502
C6	C10	1.518675
C6	C8	1.523209
C6	H16	1.093958
C7	C11	1.517548
C7	H17	1.094164
C7	C9	1.522663
C8	H19	1.093224
C8	H18	1.090570
C8	C12	1.522670
C9	H20	1.090527
C9	H21	1.094110
C9	C13	1.519225
C10	H22	1.089209
C10	H24	1.091189
C10	H23	1.090159
C11	H26	1.089273
C11	H27	1.091106
C11	H25	1.088962
C12	H29	1.090199
C12	H28	1.091622
C12	H30	1.089962
C13	H33	1.090847
C13	H31	1.091007
C13	H32	1.092020
C14	H35	1.092077
C14	H34	1.088608
C14	C15	1.506881
C15	H36	1.089212
C15	H37	1.090129
C15	H38	1.089563

Solvation input


CPCM Dielectric	-0.02362194Eh
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	-1683.31519073	Eh
Nuclear Repulsion	1584.87432423	Eh
Electronic Energy	-3268.18951496	Eh
One Electron Energy	-5468.12296224	Eh
Two Electron Energy	2199.93344729	Eh
Potential Energy	-3361.85789167	Eh
Kinetic Energy	1678.54270094	Eh
Virial Ratio	2.00284323
Dispersion correction	-0.018546433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46504	-5.54606	-0.08103
y	-11.89895	11.54870	-0.35025
z	8.79180	-9.03582	-0.24402
μ [Debye]			1.10441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31519073	Eh
Final Single Point Energy	-1683.33373716
CPCM Dielectric	-0.02362194	Eh
Nuclear Repulsion	1584.87432423	Eh
Dispersion correction	-0.018546433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License