Cadusafos_CONF916_octanol

Title:	Cadusafos_CONF916_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386972
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_CONF916_octanol
S	1.655576	-0.135579	-0.583151
S	-1.597443	-0.718803	-0.827063
P	-0.177260	0.336893	0.263411
O	-0.405823	1.837668	-0.251724
O	-0.247780	0.129916	1.734535
C	2.814246	0.309500	0.792571
C	-1.785679	-2.252529	0.193625
C	2.838796	1.801085	1.105901
C	-3.107150	-2.883609	-0.242352
C	4.169960	-0.249984	0.391117
C	-0.591179	-3.171140	0.033517
C	3.246855	2.710886	-0.039804
C	-3.450841	-4.131977	0.559526
C	-1.580985	2.584457	0.135826
C	-1.244144	4.051913	0.088329
H	2.459011	-0.231116	1.670536
H	-1.874524	-1.924340	1.230418
H	3.536893	1.927749	1.939712
H	1.865446	2.108472	1.493870
H	-3.907734	-2.150113	-0.121780
H	-3.065676	-3.132978	-1.306755
H	4.895644	-0.019815	1.173435
H	4.542504	0.174507	-0.541335
H	4.138194	-1.333821	0.279541
H	-0.485192	-3.509976	-0.998080
H	-0.704907	-4.050088	0.669795
H	0.338438	-2.685050	0.327085
H	4.252127	2.492102	-0.401968
H	3.241317	3.751637	0.286016
H	2.561575	2.630023	-0.884277
H	-3.425809	-3.937073	1.633419
H	-2.769761	-4.957441	0.352920
H	-4.456311	-4.473898	0.312035
H	-1.900634	2.295475	1.139262
H	-2.389487	2.345648	-0.557565
H	-0.929292	4.358881	-0.909511
H	-2.129389	4.631639	0.351609
H	-0.454716	4.303835	0.797030

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	2.073448
S1	C6	1.852896
S2	C7	1.851905
S2	P3	2.078593
P3	O4	1.603100
P3	O5	1.487286
O4	C14	1.445301
C6	C10	1.520575
C6	H16	1.090541
C6	C8	1.524337
C7	H17	1.091119
C7	C11	1.515358
C7	C9	1.527947
C8	H18	1.094817
C8	H19	1.091978
C8	C12	1.518845
C9	H21	1.094010
C9	C13	1.523008
C9	H20	1.092469
C10	H22	1.091612
C10	H24	1.090028
C10	H23	1.090160
C11	H25	1.090979
C11	H26	1.091024
C11	H27	1.089336
C12	H29	1.090574
C12	H28	1.090688
C12	H30	1.090542
C13	H33	1.090473
C13	H32	1.089930
C13	H31	1.091724
C14	C15	1.506368
C14	H34	1.092048
C14	H35	1.091557
C15	H38	1.090375
C15	H37	1.090439
C15	H36	1.090434

Solvation input


CPCM Dielectric	-0.01926915Eh
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	-1683.32777115	Eh
Nuclear Repulsion	1555.27605394	Eh
Electronic Energy	-3238.60382509	Eh
One Electron Energy	-5408.72457797	Eh
Two Electron Energy	2170.12075288	Eh
Potential Energy	-3361.84764461	Eh
Kinetic Energy	1678.51987346	Eh
Virial Ratio	2.00286437
Dispersion correction	-0.017294038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89538	-2.99793	-0.10255
y	-1.42010	1.43172	0.01162
z	4.90991	-4.96653	-0.05662
μ [Debye]			0.29921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32777115	Eh
Final Single Point Energy	-1683.34506519
CPCM Dielectric	-0.01926915	Eh
Nuclear Repulsion	1555.27605394	Eh
Dispersion correction	-0.017294038	Eh

Report data

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