Cadusafos_CONF246_water

Title:	Cadusafos_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386933
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_CONF246_water
S	1.394862	1.375310	-0.320987
S	-0.733968	-0.976225	-1.078105
P	-0.138693	0.247092	0.495538
O	-1.269185	1.344421	0.760509
O	0.160499	-0.505288	1.743174
C	2.732028	0.097442	-0.459660
C	-1.582637	-2.358177	-0.185830
C	3.516547	-0.026940	0.840696
C	-2.869622	-1.889581	0.481858
C	3.583152	0.479213	-1.658095
C	-1.805383	-3.440886	-1.229769
C	4.281708	1.217369	1.259330
C	-3.560162	-3.001202	1.260909
C	-1.871088	2.161080	-0.265861
C	-1.466007	3.603122	-0.093396
H	2.235530	-0.851824	-0.671381
H	-0.878715	-2.717739	0.566176
H	4.216538	-0.857078	0.705273
H	2.838763	-0.330785	1.639328
H	-2.651434	-1.071797	1.170550
H	-3.543525	-1.486817	-0.278395
H	4.414738	-0.222152	-1.744863
H	4.004220	1.480808	-1.569246
H	3.007862	0.434840	-2.581645
H	-2.510364	-3.118093	-1.997237
H	-2.213699	-4.333234	-0.755506
H	-0.874642	-3.731492	-1.716449
H	3.617982	2.072201	1.398273
H	5.040859	1.498115	0.528942
H	4.792053	1.045507	2.207055
H	-3.938590	-3.790246	0.611434
H	-4.409746	-2.602384	1.815462
H	-2.882338	-3.458697	1.983872
H	-2.948460	2.041904	-0.156584
H	-1.603800	1.794053	-1.259429
H	-1.734360	3.978271	0.894013
H	-0.395806	3.748749	-0.241341
H	-1.988007	4.209240	-0.833918

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	2.071565
S1	C6	1.854775
S2	P3	2.080194
S2	C7	1.850996
P3	O5	1.487342
P3	O4	1.597608
O4	C14	1.443141
C6	H16	1.091990
C6	C8	1.523767
C6	C10	1.518686
C7	C9	1.523719
C7	H17	1.091011
C7	C11	1.520422
C8	H18	1.094283
C8	H19	1.090654
C8	C12	1.519549
C9	H20	1.091180
C9	H21	1.092863
C9	C13	1.522980
C10	H24	1.088978
C10	H23	1.090131
C10	H22	1.091319
C11	H27	1.089765
C11	H25	1.090963
C11	H26	1.089923
C12	H29	1.090227
C12	H30	1.090033
C12	H28	1.091135
C13	H33	1.091523
C13	H32	1.090127
C13	H31	1.089778
C14	H34	1.089438
C14	H35	1.092396
C14	C15	1.507753
C15	H36	1.089829
C15	H38	1.090062
C15	H37	1.090149

Solvation input


CPCM Dielectric	-0.02670302Eh
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	-1683.31558785	Eh
Nuclear Repulsion	1565.02503816	Eh
Electronic Energy	-3248.34062601	Eh
One Electron Energy	-5428.15124572	Eh
Two Electron Energy	2179.81061971	Eh
Potential Energy	-3361.85417909	Eh
Kinetic Energy	1678.53859124	Eh
Virial Ratio	2.00284593
Dispersion correction	-0.017143866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64706	-0.97806	-0.33100
y	-5.30781	5.20315	-0.10466
z	-1.37147	-0.46797	-1.83944
μ [Debye]			4.75802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31558785	Eh
Final Single Point Energy	-1683.33273172
CPCM Dielectric	-0.02670302	Eh
Nuclear Repulsion	1565.02503816	Eh
Dispersion correction	-0.017143866	Eh

Report data

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