Cadusafos_CONF346_water

Title:	Cadusafos_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386925
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_CONF346_water
S	1.248579	0.035159	-0.719522
S	-1.894514	-0.794954	-0.266189
P	-0.291903	0.123654	0.674596
O	-0.781206	1.643322	0.779216
O	0.078937	-0.397336	2.017046
C	2.732341	0.429566	0.313546
C	-1.632782	-2.578611	0.176970
C	2.745605	1.894048	0.731734
C	-2.990378	-3.266817	0.052572
C	3.932148	0.026076	-0.528486
C	-0.547486	-3.217778	-0.664948
C	3.958727	2.252316	1.579710
C	-3.570908	-3.321344	-1.351990
C	-1.165226	2.431357	-0.365720
C	-0.820305	3.873679	-0.102937
H	2.676494	-0.212230	1.194447
H	-1.342755	-2.586684	1.227804
H	1.844141	2.114765	1.305423
H	2.710639	2.524491	-0.160688
H	-2.851794	-4.285115	0.426342
H	-3.699381	-2.787128	0.730496
H	4.846120	0.130571	0.055992
H	4.029307	0.653794	-1.415495
H	3.869500	-1.014149	-0.846897
H	-0.487475	-4.281808	-0.426821
H	0.428449	-2.779483	-0.463672
H	-0.743985	-3.120875	-1.731927
H	4.889414	2.195726	1.015674
H	4.049455	1.589494	2.442088
H	3.868632	3.271067	1.956887
H	-4.531163	-3.836924	-1.340988
H	-2.921793	-3.859487	-2.042851
H	-3.746754	-2.327334	-1.767678
H	-2.238004	2.305734	-0.522973
H	-0.647751	2.078562	-1.261198
H	-1.142944	4.475075	-0.952780
H	-1.323952	4.253545	0.785707
H	0.254760	4.009892	0.016164

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	2.079539
S1	C6	1.850496
S2	C7	1.856428
S2	P3	2.072988
P3	O5	1.486985
P3	O4	1.599923
O4	C14	1.441995
C6	H16	1.091333
C6	C10	1.520315
C6	C8	1.523077
C7	C11	1.515001
C7	H17	1.090153
C7	C9	1.527144
C8	H18	1.091088
C8	H19	1.093205
C8	C12	1.522854
C9	H20	1.093545
C9	H21	1.091956
C9	C13	1.520784
C10	H23	1.090988
C10	H22	1.089898
C10	H24	1.089669
C11	H25	1.092001
C11	H27	1.089241
C11	H26	1.088606
C12	H29	1.091449
C12	H30	1.090061
C12	H28	1.089733
C13	H32	1.090063
C13	H31	1.089969
C13	H33	1.091684
C14	C15	1.506094
C14	H34	1.091495
C14	H35	1.092761
C15	H37	1.089792
C15	H36	1.089957
C15	H38	1.090185

Solvation input


CPCM Dielectric	-0.02705002Eh
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	-1683.31513920	Eh
Nuclear Repulsion	1558.57222828	Eh
Electronic Energy	-3241.88736748	Eh
One Electron Energy	-5415.11113939	Eh
Two Electron Energy	2173.22377191	Eh
Potential Energy	-3361.85832969	Eh
Kinetic Energy	1678.54319049	Eh
Virial Ratio	2.00284291
Dispersion correction	-0.017297555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68402	-7.36630	0.31772
y	0.04924	0.12879	0.17804
z	-4.51647	2.87454	-1.64194
μ [Debye]			4.27491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3151392	Eh
Final Single Point Energy	-1683.33243675
CPCM Dielectric	-0.02705002	Eh
Nuclear Repulsion	1558.57222828	Eh
Dispersion correction	-0.017297555	Eh

Report data

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