Cadusafos_CONF698_octanol

Title:	Cadusafos_CONF698_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386994
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_CONF698_octanol
S	1.639520	-0.124471	-0.828089
S	-1.582593	-0.878193	-0.994431
P	-0.206593	0.303738	0.017420
O	-0.533258	1.755159	-0.577474
O	-0.245923	0.175405	1.497931
C	2.780905	0.341789	0.552326
C	-1.649947	-2.374775	0.093638
C	2.839389	1.851421	0.748971
C	-2.988412	-3.062883	-0.150046
C	4.123450	-0.277542	0.201274
C	-0.471820	-3.290728	-0.171291
C	3.662573	2.253884	1.965795
C	-4.204767	-2.248058	0.258611
C	-1.718843	2.466122	-0.157224
C	-1.417462	3.403180	0.986134
H	2.387579	-0.137627	1.450532
H	-1.621229	-2.010673	1.121848
H	1.830506	2.247145	0.875666
H	3.243266	2.318487	-0.153276
H	-3.066323	-3.368074	-1.197649
H	-2.964406	-3.989760	0.429998
H	4.542566	0.151298	-0.710635
H	4.046913	-1.357316	0.069068
H	4.836096	-0.101547	1.007278
H	-0.457142	-3.631739	-1.207586
H	-0.538843	-4.170191	0.472711
H	0.480263	-2.803472	0.036236
H	3.275780	1.789871	2.875405
H	3.622765	3.334089	2.108936
H	4.713049	1.978435	1.871208
H	-5.113722	-2.843845	0.167569
H	-4.335246	-1.359796	-0.360554
H	-4.129690	-1.918478	1.296842
H	-2.514006	1.765019	0.109421
H	-2.054933	3.015560	-1.036188
H	-1.115932	2.863361	1.883688
H	-0.632454	4.112703	0.724645
H	-2.314773	3.973963	1.226803

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	2.075182
S1	C6	1.850866
S2	C7	1.851537
S2	P3	2.077060
P3	O5	1.486583
P3	O4	1.602258
O4	C14	1.444884
C6	C8	1.523509
C6	C10	1.519617
C6	H16	1.091476
C7	C11	1.515632
C7	C9	1.524586
C7	H17	1.091151
C8	H19	1.093306
C8	H18	1.091098
C8	C12	1.523243
C9	C13	1.520020
C9	H20	1.093930
C9	H21	1.093677
C10	H23	1.090527
C10	H24	1.090175
C10	H22	1.091394
C11	H27	1.089471
C11	H25	1.091060
C11	H26	1.092102
C12	H30	1.090100
C12	H29	1.090375
C12	H28	1.091928
C13	H32	1.090596
C13	H33	1.091871
C13	H31	1.090619
C14	H34	1.093128
C14	H35	1.089686
C14	C15	1.508700
C15	H36	1.089921
C15	H38	1.090359
C15	H37	1.089971

Solvation input


CPCM Dielectric	-0.01878389Eh
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	-1683.32805618	Eh
Nuclear Repulsion	1560.49938182	Eh
Electronic Energy	-3243.82743800	Eh
One Electron Energy	-5419.16714033	Eh
Two Electron Energy	2175.33970233	Eh
Potential Energy	-3361.86157021	Eh
Kinetic Energy	1678.53351403	Eh
Virial Ratio	2.00285639
Dispersion correction	-0.017202748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.42260	-2.52581	-0.10321
y	-0.09888	0.02039	-0.07849
z	10.62543	-10.57022	0.05521
μ [Debye]			0.35823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32805618	Eh
Final Single Point Energy	-1683.34525893
CPCM Dielectric	-0.01878389	Eh
Nuclear Repulsion	1560.49938182	Eh
Dispersion correction	-0.017202748	Eh

Report data

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