Cadusafos_CONF112_water

Title:	Cadusafos_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386947
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_CONF112_water
S	1.538552	1.401312	-0.204572
S	-1.036519	-0.354900	-0.985313
P	-0.138499	0.542912	0.660225
O	-1.005109	1.808373	1.102934
O	0.112304	-0.338981	1.833149
C	2.495734	-0.135844	-0.619539
C	-2.141166	-1.670937	-0.297197
C	3.844182	-0.085816	0.085463
C	-1.366457	-2.925084	0.083666
C	2.615681	-0.252185	-2.125092
C	-3.058235	-1.166926	0.801774
C	3.759490	-0.138135	1.600251
C	-0.567150	-3.539409	-1.052910
C	-1.498171	2.817323	0.195724
C	-2.980838	2.670362	-0.026202
H	1.927326	-0.985810	-0.235483
H	-2.749813	-1.894314	-1.178558
H	4.395087	0.801730	-0.237309
H	4.416909	-0.945422	-0.274830
H	-0.717706	-2.716504	0.936392
H	-2.107574	-3.650824	0.433645
H	3.156269	0.592329	-2.553360
H	1.636573	-0.309889	-2.599314
H	3.163377	-1.162507	-2.376128
H	-3.617594	-0.286343	0.490057
H	-2.516263	-0.927474	1.715902
H	-3.779233	-1.949592	1.045995
H	4.757279	-0.171050	2.037773
H	3.222476	-1.026884	1.935210
H	3.249165	0.733454	2.009849
H	-1.198704	-3.736223	-1.921387
H	-0.128093	-4.488443	-0.744016
H	0.249096	-2.891282	-1.375486
H	-0.960031	2.781262	-0.754305
H	-1.266732	3.772763	0.664190
H	-3.333566	3.518044	-0.614693
H	-3.219220	1.759784	-0.574074
H	-3.528741	2.668772	0.916038

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	1.857752
S1	P3	2.072975
S2	C7	1.850865
S2	P3	2.078534
P3	O5	1.488754
P3	O4	1.596370
O4	C14	1.443648
C6	C8	1.522446
C6	H16	1.092259
C6	C10	1.514798
C7	C9	1.522536
C7	H17	1.094142
C7	C11	1.517491
C8	C12	1.518056
C8	H18	1.093351
C8	H19	1.093961
C9	C13	1.519241
C9	H21	1.094732
C9	H20	1.091570
C10	H24	1.091639
C10	H23	1.089435
C10	H22	1.090345
C11	H26	1.089358
C11	H27	1.091810
C11	H25	1.088796
C12	H28	1.089996
C12	H30	1.089894
C12	H29	1.091080
C13	H32	1.090345
C13	H33	1.091046
C13	H31	1.091718
C14	H35	1.088986
C14	C15	1.506370
C14	H34	1.092451
C15	H36	1.090552
C15	H37	1.089101
C15	H38	1.089962

Solvation input


CPCM Dielectric	-0.02791871Eh
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	-1683.31423264	Eh
Nuclear Repulsion	1601.89105428	Eh
Electronic Energy	-3285.20528692	Eh
One Electron Energy	-5501.89801470	Eh
Two Electron Energy	2216.69272778	Eh
Potential Energy	-3361.86544306	Eh
Kinetic Energy	1678.55121042	Eh
Virial Ratio	2.00283758
Dispersion correction	-0.019316224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17768	-0.82326	-0.64558
y	-11.13008	11.05762	-0.07246
z	-4.30831	2.32619	-1.98212
μ [Debye]			5.30184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31423264	Eh
Final Single Point Energy	-1683.33354886
CPCM Dielectric	-0.02791871	Eh
Nuclear Repulsion	1601.89105428	Eh
Dispersion correction	-0.019316224	Eh

Report data

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