Cadusafos_CONF651_octanol

Title:	Cadusafos_CONF651_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386996
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_CONF651_octanol
S	1.604464	1.598731	0.055683
S	-0.342865	-1.061530	-0.305574
P	-0.234569	0.804269	0.600494
O	-1.221141	1.787170	-0.188532
O	-0.589023	0.796176	2.040974
C	2.909304	0.466174	0.733416
C	-1.825093	-1.777833	0.550782
C	3.332461	-0.582126	-0.286409
C	-2.592675	-2.624890	-0.457600
C	2.565978	-0.129910	2.085324
C	-1.380632	-2.573474	1.762047
C	3.869468	-0.014713	-1.589126
C	-3.220945	-1.841594	-1.597849
C	-1.235890	1.942335	-1.618831
C	-2.649298	2.216868	-2.063878
H	3.731812	1.174006	0.868257
H	-2.455452	-0.942156	0.862990
H	2.501890	-1.265062	-0.479841
H	4.113465	-1.182061	0.191340
H	-1.944058	-3.414509	-0.848425
H	-3.380058	-3.135591	0.104643
H	3.457859	-0.617107	2.483182
H	1.787392	-0.889898	2.015121
H	2.252872	0.626622	2.802735
H	-0.836878	-1.954521	2.473298
H	-0.740334	-3.409107	1.476460
H	-2.254481	-2.980389	2.275494
H	4.710572	0.659404	-1.411991
H	3.107496	0.540698	-2.138661
H	4.222253	-0.814715	-2.241492
H	-3.816125	-2.498708	-2.232939
H	-2.471200	-1.366128	-2.231378
H	-3.884546	-1.060757	-1.221302
H	-0.853261	1.041758	-2.105087
H	-0.576078	2.771111	-1.882294
H	-2.661654	2.356279	-3.145709
H	-3.313406	1.385208	-1.825324
H	-3.047009	3.123456	-1.606907

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	1.855967
S1	P3	2.076061
S2	P3	2.076991
S2	C7	1.855650
P3	O5	1.483471
P3	O4	1.600619
O4	C14	1.438766
C6	H16	1.093493
C6	C8	1.522510
C6	C10	1.516853
C7	C11	1.515834
C7	C9	1.524310
C7	H17	1.092329
C8	H19	1.094593
C8	C12	1.519015
C8	H18	1.092550
C9	H21	1.094031
C9	H20	1.094050
C9	C13	1.519356
C10	H22	1.091377
C10	H23	1.090278
C10	H24	1.088602
C11	H26	1.090791
C11	H25	1.088416
C11	H27	1.092163
C12	H30	1.090890
C12	H29	1.091362
C12	H28	1.092367
C13	H32	1.090662
C13	H31	1.090586
C13	H33	1.091724
C14	C15	1.507036
C14	H34	1.092652
C14	H35	1.091620
C15	H36	1.090847
C15	H37	1.090691
C15	H38	1.090366

Solvation input


CPCM Dielectric	-0.02344437Eh
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	-1683.32453769	Eh
Nuclear Repulsion	1590.27914469	Eh
Electronic Energy	-3273.60368238	Eh
One Electron Energy	-5478.32279995	Eh
Two Electron Energy	2204.71911757	Eh
Potential Energy	-3361.85466834	Eh
Kinetic Energy	1678.53013065	Eh
Virial Ratio	2.00285631
Dispersion correction	-0.018700021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99037	2.39454	0.40416
y	-12.76528	11.59146	-1.17382
z	-8.02987	6.31439	-1.71547
μ [Debye]			5.38239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32453769	Eh
Final Single Point Energy	-1683.34323771
CPCM Dielectric	-0.02344437	Eh
Nuclear Repulsion	1590.27914469	Eh
Dispersion correction	-0.018700021	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License