Cadusafos_CONF339_water

Title:	Cadusafos_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386927
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_CONF339_water
S	1.169864	0.283154	-0.861162
S	-1.960144	-0.578944	-0.331110
P	-0.311380	0.268766	0.599713
O	-0.787984	1.776765	0.840206
O	0.112012	-0.352034	1.883522
C	2.716524	0.376774	0.147976
C	-1.643047	-2.396840	-0.130367
C	2.843917	1.705827	0.879537
C	-3.015049	-3.061161	-0.232474
C	3.847802	0.119051	-0.835049
C	-0.650746	-2.905879	-1.155087
C	4.087406	1.766685	1.755442
C	-2.954125	-4.560549	0.019033
C	-1.217350	2.663082	-0.211089
C	-1.134286	4.078063	0.297944
H	2.666303	-0.443492	0.865419
H	-1.253709	-2.532355	0.879986
H	1.968744	1.864323	1.511565
H	2.854101	2.518859	0.150146
H	-3.690240	-2.605327	0.493602
H	-3.439575	-2.872047	-1.221617
H	4.795139	0.051693	-0.300433
H	3.933000	0.923517	-1.567113
H	3.711944	-0.820440	-1.370090
H	0.309755	-2.400510	-1.076940
H	-1.026628	-2.770819	-2.169892
H	-0.467735	-3.969796	-0.999793
H	4.118875	0.928909	2.453296
H	4.092140	2.683754	2.344484
H	5.007065	1.749737	1.171910
H	-3.959685	-4.980532	0.031835
H	-2.492242	-4.782220	0.981151
H	-2.392779	-5.087020	-0.750640
H	-2.242279	2.410093	-0.491054
H	-0.581875	2.534183	-1.090318
H	-1.765856	4.227833	1.173238
H	-0.110101	4.350092	0.552212
H	-1.478527	4.756547	-0.482180

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	2.080492
S1	C6	1.849130
S2	C7	1.856231
S2	P3	2.074480
P3	O5	1.487555
P3	O4	1.599703
O4	C14	1.440533
C6	H16	1.090909
C6	C10	1.520707
C6	C8	1.522430
C7	H17	1.091220
C7	C9	1.527789
C7	C11	1.514541
C8	H18	1.091104
C8	H19	1.092308
C8	C12	1.522228
C9	C13	1.521556
C9	H20	1.091263
C9	H21	1.092882
C10	H23	1.091028
C10	H22	1.089862
C10	H24	1.089665
C11	H27	1.090655
C11	H26	1.090577
C11	H25	1.088148
C12	H29	1.089958
C12	H28	1.090807
C12	H30	1.089298
C13	H32	1.090021
C13	H31	1.089817
C13	H33	1.088429
C14	C15	1.506050
C14	H35	1.092468
C14	H34	1.092183
C15	H36	1.089702
C15	H38	1.089695
C15	H37	1.089774

Solvation input


CPCM Dielectric	-0.02687204Eh
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	-1683.31531685	Eh
Nuclear Repulsion	1548.34517641	Eh
Electronic Energy	-3231.66049327	Eh
One Electron Energy	-5394.67548168	Eh
Two Electron Energy	2163.01498841	Eh
Potential Energy	-3361.86578722	Eh
Kinetic Energy	1678.55047037	Eh
Virial Ratio	2.00283867
Dispersion correction	-0.016725875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51412	-8.20293	0.31119
y	-3.50390	3.71504	0.21114
z	-1.84313	0.20064	-1.64249
μ [Debye]			4.28290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31531685	Eh
Final Single Point Energy	-1683.33204273
CPCM Dielectric	-0.02687204	Eh
Nuclear Repulsion	1548.34517641	Eh
Dispersion correction	-0.016725875	Eh

Report data

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