Cadusafos_CONF785_octanol

Title:	Cadusafos_CONF785_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386990
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_CONF785_octanol
S	1.337979	1.122292	-0.686862
S	-0.800712	-1.339250	-0.641675
P	-0.407978	0.487908	0.245941
O	-1.538407	1.423083	-0.397629
O	-0.361075	0.485468	1.732864
C	2.631629	0.517219	0.492861
C	-2.253091	-1.887823	0.378242
C	3.882713	1.341368	0.192940
C	-3.279466	-2.532436	-0.548150
C	2.839873	-0.977232	0.358925
C	-1.778932	-2.785168	1.505455
C	5.038178	1.012214	1.127955
C	-2.804511	-3.775169	-1.284260
C	-1.969428	2.647133	0.236889
C	-0.948384	3.755567	0.157363
H	2.276531	0.762796	1.494736
H	-2.705307	-0.987654	0.798591
H	3.639323	2.402414	0.284956
H	4.193411	1.178180	-0.842956
H	-4.146558	-2.785519	0.069312
H	-3.623818	-1.785662	-1.266817
H	1.922446	-1.533362	0.548425
H	3.577353	-1.322847	1.084793
H	3.196183	-1.239904	-0.638106
H	-2.634795	-3.127442	2.091747
H	-1.108880	-2.249577	2.176668
H	-1.250430	-3.664449	1.137704
H	5.865059	1.703223	0.962394
H	5.422309	0.004582	0.971569
H	4.742488	1.099529	2.174730
H	-1.952541	-3.568129	-1.935688
H	-3.601156	-4.166485	-1.917737
H	-2.513949	-4.573409	-0.600504
H	-2.246455	2.443424	1.272674
H	-2.876110	2.924670	-0.298627
H	-0.626608	3.935809	-0.868353
H	-1.404824	4.674253	0.528635
H	-0.068635	3.555256	0.768220

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	1.852401
S1	P3	2.078685
S2	P3	2.068963
S2	C7	1.857570
P3	O5	1.487665
P3	O4	1.602063
O4	C14	1.444538
C6	C10	1.514823
C6	H16	1.090943
C6	C8	1.527870
C7	H17	1.091557
C7	C9	1.525508
C7	C11	1.516794
C8	C12	1.522398
C8	H18	1.092485
C8	H19	1.093729
C9	H20	1.094148
C9	C13	1.520469
C9	H21	1.092123
C10	H22	1.089432
C10	H24	1.090882
C10	H23	1.090968
C11	H26	1.089199
C11	H27	1.089812
C11	H25	1.092424
C12	H30	1.091235
C12	H28	1.090246
C12	H29	1.089649
C13	H33	1.090475
C13	H32	1.090442
C13	H31	1.092281
C14	H34	1.091372
C14	H35	1.088980
C14	C15	1.509133
C15	H37	1.090947
C15	H36	1.090009
C15	H38	1.089600

Solvation input


CPCM Dielectric	-0.01947125Eh
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	-1683.32563943	Eh
Nuclear Repulsion	1552.94058805	Eh
Electronic Energy	-3236.26622748	Eh
One Electron Energy	-5404.06879820	Eh
Two Electron Energy	2167.80257072	Eh
Potential Energy	-3361.86025805	Eh
Kinetic Energy	1678.53461862	Eh
Virial Ratio	2.00285429
Dispersion correction	-0.017040884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55470	-4.80279	-0.24809
y	-6.33706	6.45491	0.11785
z	5.36220	-5.43530	-0.07311
μ [Debye]			0.72244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32563943	Eh
Final Single Point Energy	-1683.34268032
CPCM Dielectric	-0.01947125	Eh
Nuclear Repulsion	1552.94058805	Eh
Dispersion correction	-0.017040884	Eh

Report data

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