Cadusafos_CONF868_octanol

Title:	Cadusafos_CONF868_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386978
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_CONF868_octanol
S	1.612057	0.867674	-0.751271
S	-0.658014	-1.496097	-0.514725
P	-0.237151	0.435731	0.087014
O	-1.229131	1.306031	-0.823803
O	-0.327377	0.675757	1.552685
C	2.759005	0.440558	0.638487
C	-2.170619	-1.847785	0.503273
C	4.057080	1.195076	0.358702
C	-3.226518	-2.480341	-0.393956
C	2.936683	-1.059776	0.755217
C	-1.782925	-2.722532	1.679908
C	5.093993	0.994526	1.454979
C	-3.764830	-1.555081	-1.471663
C	-1.431055	2.707938	-0.532673
C	-2.671392	2.911067	0.299630
H	2.305825	0.839460	1.547243
H	-2.549011	-0.891116	0.869436
H	3.835062	2.260804	0.266023
H	4.473020	0.875144	-0.601177
H	-2.833305	-3.398798	-0.839815
H	-4.048024	-2.791139	0.258716
H	3.390945	-1.477350	-0.144519
H	1.987903	-1.568456	0.923514
H	3.580791	-1.299424	1.602689
H	-1.368084	-3.676821	1.352770
H	-2.663432	-2.931711	2.291153
H	-1.045582	-2.230574	2.313292
H	5.466833	-0.029098	1.489154
H	4.686417	1.235482	2.438725
H	5.952318	1.645601	1.286791
H	-4.179217	-0.642513	-1.038755
H	-4.561307	-2.042833	-2.034732
H	-2.991694	-1.263338	-2.182957
H	-1.525392	3.195856	-1.502202
H	-0.552598	3.132128	-0.039564
H	-2.576716	2.453382	1.284300
H	-2.838048	3.979646	0.442700
H	-3.553211	2.499740	-0.192783

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	1.851849
S1	P3	2.075781
S2	P3	2.066682
S2	C7	1.856873
P3	O5	1.487933
P3	O4	1.603444
O4	C14	1.445985
C6	H16	1.091024
C6	C10	1.515321
C6	C8	1.527277
C7	C11	1.516562
C7	C9	1.523177
C7	H17	1.092003
C8	C12	1.522246
C8	H18	1.092546
C8	H19	1.093952
C9	H21	1.094280
C9	H20	1.094061
C9	C13	1.518993
C10	H24	1.091107
C10	H23	1.089616
C10	H22	1.090984
C11	H27	1.089437
C11	H25	1.090770
C11	H26	1.092094
C12	H30	1.090370
C12	H29	1.091757
C12	H28	1.089947
C13	H33	1.090318
C13	H32	1.090561
C13	H31	1.091745
C14	H34	1.089472
C14	C15	1.507457
C14	H35	1.093060
C15	H38	1.090534
C15	H36	1.089961
C15	H37	1.090919

Solvation input


CPCM Dielectric	-0.01934480Eh
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	-1683.32839419	Eh
Nuclear Repulsion	1556.12924080	Eh
Electronic Energy	-3239.45763499	Eh
One Electron Energy	-5410.40167855	Eh
Two Electron Energy	2170.94404356	Eh
Potential Energy	-3361.85756187	Eh
Kinetic Energy	1678.52916768	Eh
Virial Ratio	2.00285919
Dispersion correction	-0.017282175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91124	0.76270	-0.14855
y	-2.78712	2.87552	0.08840
z	7.38389	-7.45353	-0.06964
μ [Debye]			0.47369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32839419	Eh
Final Single Point Energy	-1683.34567637
CPCM Dielectric	-0.0193448	Eh
Nuclear Repulsion	1556.1292408	Eh
Dispersion correction	-0.017282175	Eh

Report data

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