Cadusafos_CONF79_octanol

Title:	Cadusafos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386989
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_CONF79_octanol
S	1.342612	1.458858	-0.401499
S	-0.929953	-0.667908	-1.219324
P	-0.152911	0.298637	0.451348
O	-1.213186	1.375465	0.968024
O	0.266751	-0.591912	1.561872
C	2.668766	0.179573	-0.635716
C	-2.017000	-1.998862	-0.532336
C	3.892139	0.579037	0.179964
C	-1.188376	-3.193049	-0.069905
C	2.964691	0.038563	-2.116179
C	-3.005436	-1.477807	0.495918
C	3.678046	0.586553	1.683609
C	-2.045968	-4.402230	0.277744
C	-1.867987	2.350306	0.134092
C	-1.369400	3.738458	0.449626
H	2.277691	-0.764912	-0.251767
H	-2.572166	-2.285790	-1.430897
H	4.253371	1.555047	-0.157393
H	4.681876	-0.136992	-0.068184
H	-0.491258	-3.464653	-0.865510
H	-0.583659	-2.909468	0.792564
H	3.324007	0.973187	-2.549102
H	2.082488	-0.278440	-2.671289
H	3.740100	-0.716315	-2.262035
H	-2.525316	-1.242983	1.446103
H	-3.763618	-2.236587	0.694132
H	-3.525826	-0.589516	0.139191
H	2.925901	1.316033	1.985092
H	4.605000	0.840077	2.199330
H	3.357444	-0.391562	2.045863
H	-2.701384	-4.680828	-0.550182
H	-2.670756	-4.228239	1.154318
H	-1.414287	-5.263463	0.498508
H	-2.934024	2.264387	0.345002
H	-1.728188	2.113705	-0.923494
H	-0.316258	3.865583	0.197089
H	-1.938899	4.461127	-0.136143
H	-1.505156	3.982755	1.503337

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	2.076066
S1	C6	1.857448
S2	C7	1.850692
S2	P3	2.080661
P3	O5	1.484068
P3	O4	1.597090
O4	C14	1.440320
C6	H16	1.091975
C6	C10	1.516320
C6	C8	1.523662
C7	C9	1.525301
C7	H17	1.094508
C7	C11	1.518489
C8	H18	1.094026
C8	C12	1.518829
C8	H19	1.094513
C9	H21	1.090850
C9	C13	1.522643
C9	H20	1.092122
C10	H24	1.091959
C10	H23	1.089459
C10	H22	1.090895
C11	H25	1.090188
C11	H26	1.090814
C11	H27	1.089551
C12	H29	1.090636
C12	H28	1.090300
C12	H30	1.091202
C13	H32	1.090420
C13	H33	1.090633
C13	H31	1.092084
C14	H35	1.092709
C14	C15	1.508349
C14	H34	1.090092
C15	H38	1.090146
C15	H37	1.090736
C15	H36	1.090433

Solvation input


CPCM Dielectric	-0.02174163Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32555233	Eh
Nuclear Repulsion	1578.94663313	Eh
Electronic Energy	-3262.27218546	Eh
One Electron Energy	-5456.00610503	Eh
Two Electron Energy	2193.73391957	Eh
Potential Energy	-3361.84948465	Eh
Kinetic Energy	1678.52393232	Eh
Virial Ratio	2.00286062
Dispersion correction	-0.018119494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26931	-1.86427	-0.59496
y	-7.30940	7.47257	0.16317
z	0.58989	-2.14316	-1.55327
μ [Debye]			4.24810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32555233	Eh
Final Single Point Energy	-1683.34367182
CPCM Dielectric	-0.02174163	Eh
Nuclear Repulsion	1578.94663313	Eh
Dispersion correction	-0.018119494	Eh

Report data

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