Cadusafos_CONF224_water

Title:	Cadusafos_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386935
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_CONF224_water
S	1.376178	0.536139	1.358154
S	-0.736830	-0.599667	-1.005531
P	-0.495969	0.793093	0.514274
O	-0.395461	2.150216	-0.326762
O	-1.526284	0.749938	1.588199
C	2.528999	0.734470	-0.078149
C	-0.965839	-2.139902	-0.003530
C	3.616433	-0.328672	0.018399
C	-2.430588	-2.342730	0.365371
C	3.093826	2.141886	-0.088058
C	-0.372049	-3.294576	-0.791488
C	3.122458	-1.749778	-0.186748
C	-3.366894	-2.560920	-0.810484
C	-1.525850	3.046834	-0.454241
C	-2.597736	2.508220	-1.366647
H	1.946038	0.557222	-0.984981
H	-0.381547	-2.007945	0.909836
H	4.139707	-0.237018	0.974458
H	4.354918	-0.089464	-0.752058
H	-2.471572	-3.210413	1.030473
H	-2.773032	-1.492329	0.954931
H	3.692007	2.336118	0.802820
H	2.309400	2.894400	-0.141521
H	3.739361	2.268944	-0.959067
H	-0.825951	-3.404734	-1.776051
H	-0.539996	-4.224575	-0.246121
H	0.700844	-3.174211	-0.926051
H	2.624182	-1.854810	-1.151449
H	2.417078	-2.052744	0.587641
H	3.954434	-2.454046	-0.166878
H	-4.394918	-2.657117	-0.461751
H	-3.127630	-3.468629	-1.364929
H	-3.338859	-1.723939	-1.509836
H	-1.100567	3.964439	-0.854435
H	-1.924890	3.268256	0.535968
H	-3.368698	3.270138	-1.484489
H	-2.204266	2.275324	-2.355500
H	-3.076145	1.616849	-0.961052

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	2.069564
S1	C6	1.852376
S2	P3	2.075476
S2	C7	1.851695
P3	O4	1.599758
P3	O5	1.488867
O4	C14	1.448432
C6	C10	1.516558
C6	H16	1.092522
C6	C8	1.523846
C7	C9	1.524046
C7	H17	1.092267
C7	C11	1.518794
C8	H19	1.093702
C8	H18	1.093739
C8	C12	1.518433
C9	H21	1.089968
C9	H20	1.094036
C9	C13	1.518852
C10	H22	1.090509
C10	H23	1.088329
C10	H24	1.091566
C11	H27	1.087977
C11	H25	1.089737
C11	H26	1.091114
C12	H30	1.090217
C12	H28	1.090852
C12	H29	1.090425
C13	H31	1.089817
C13	H32	1.090226
C13	H33	1.091062
C14	H34	1.087667
C14	H35	1.090309
C14	C15	1.507159
C15	H38	1.089920
C15	H37	1.089445
C15	H36	1.090316

Solvation input


CPCM Dielectric	-0.02513213Eh
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	-1683.31503575	Eh
Nuclear Repulsion	1594.22803602	Eh
Electronic Energy	-3277.54307177	Eh
One Electron Energy	-5486.38748881	Eh
Two Electron Energy	2208.84441704	Eh
Potential Energy	-3361.87522099	Eh
Kinetic Energy	1678.56018524	Eh
Virial Ratio	2.00283270
Dispersion correction	-0.019181782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64219	-0.62585	1.01635
y	-10.54043	10.23103	-0.30940
z	-9.82777	8.15960	-1.66817
μ [Debye]			5.02703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31503575	Eh
Final Single Point Energy	-1683.33421753
CPCM Dielectric	-0.02513213	Eh
Nuclear Repulsion	1594.22803602	Eh
Dispersion correction	-0.019181782	Eh

Report data

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