Cadusafos_CONF1004_water

Title:	Cadusafos_CONF1004_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386959
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_CONF1004_water
S	1.409224	1.179379	1.331069
S	-0.249799	-1.561395	0.493732
P	-0.474943	0.461836	0.867759
O	-0.853431	1.035173	-0.581321
O	-1.434488	0.805601	1.952262
C	2.399340	0.748655	-0.179692
C	-1.998751	-2.159126	0.638748
C	3.304773	-0.434412	0.143194
C	-2.953990	-1.529195	-0.367667
C	3.147900	1.996874	-0.612530
C	-1.909144	-3.672742	0.523891
C	4.088611	-0.921817	-1.067804
C	-2.575862	-1.682468	-1.830769
C	-1.216042	2.425505	-0.745672
C	-2.049535	2.544079	-1.994324
H	1.694747	0.467262	-0.964870
H	-2.322341	-1.899061	1.646957
H	2.696917	-1.255410	0.528973
H	3.992532	-0.154084	0.945492
H	-3.927034	-1.997925	-0.191951
H	-3.094812	-0.473778	-0.128346
H	3.860314	2.320722	0.147912
H	2.463882	2.820002	-0.815185
H	3.705159	1.799314	-1.528908
H	-1.523464	-3.993349	-0.443779
H	-2.907009	-4.097069	0.643743
H	-1.273582	-4.098136	1.300228
H	4.634833	-1.832892	-0.823089
H	4.817463	-0.187948	-1.411283
H	3.424877	-1.150595	-1.903522
H	-1.619905	-1.211127	-2.056875
H	-3.329485	-1.213206	-2.463543
H	-2.508363	-2.728899	-2.129276
H	-0.301349	3.016994	-0.820384
H	-1.775912	2.771976	0.124624
H	-2.955143	1.940416	-1.922655
H	-2.347384	3.583764	-2.129184
H	-1.493930	2.236698	-2.880223

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	1.856947
S1	P3	2.068722
S2	P3	2.069795
S2	C7	1.853954
P3	O4	1.603684
P3	O5	1.488304
O4	C14	1.446209
C6	H16	1.091851
C6	C10	1.518467
C6	C8	1.524373
C7	C9	1.523865
C7	C11	1.520610
C7	H17	1.090335
C8	H18	1.091949
C8	H19	1.093288
C8	C12	1.522656
C9	H21	1.091334
C9	C13	1.518928
C9	H20	1.094257
C10	H24	1.090558
C10	H23	1.089261
C10	H22	1.091184
C11	H27	1.089770
C11	H26	1.090941
C11	H25	1.089919
C12	H28	1.090092
C12	H30	1.091470
C12	H29	1.089847
C13	H33	1.090266
C13	H31	1.089560
C13	H32	1.090210
C14	H34	1.091835
C14	C15	1.505956
C14	H35	1.091289
C15	H36	1.090721
C15	H37	1.089884
C15	H38	1.089953

Solvation input


CPCM Dielectric	-0.02812677Eh
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	-1683.31498922	Eh
Nuclear Repulsion	1581.95335640	Eh
Electronic Energy	-3265.26834562	Eh
One Electron Energy	-5461.70732723	Eh
Two Electron Energy	2196.43898161	Eh
Potential Energy	-3361.86450254	Eh
Kinetic Energy	1678.54951331	Eh
Virial Ratio	2.00283904
Dispersion correction	-0.018642164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14313	-0.61156	0.53157
y	-4.91353	4.68476	-0.22877
z	-18.84313	16.60337	-2.23975
μ [Debye]			5.87996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31498922	Eh
Final Single Point Energy	-1683.33363139
CPCM Dielectric	-0.02812677	Eh
Nuclear Repulsion	1581.9533564	Eh
Dispersion correction	-0.018642164	Eh

Report data

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