Cadusafos_CONF271_octanol

Title:	Cadusafos_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387027
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_CONF271_octanol
S	1.380475	1.281912	-0.302818
S	-0.693591	-1.164469	-0.795521
P	-0.213755	0.309708	0.596453
O	-1.354923	1.427478	0.589984
O	-0.004761	-0.213155	1.971070
C	2.696077	-0.017697	-0.162675
C	-1.552353	-2.418872	0.258000
C	3.484598	0.150817	1.129999
C	-2.900921	-1.932536	0.774773
C	3.540143	0.051912	-1.423623
C	-1.638687	-3.683763	-0.582964
C	4.311629	1.421769	1.222871
C	-3.943910	-1.639698	-0.289686
C	-1.900839	2.051832	-0.587606
C	-1.443819	3.485287	-0.693926
H	2.181986	-0.981052	-0.141872
H	-0.891017	-2.602792	1.104836
H	4.143306	-0.719366	1.215438
H	2.794720	0.092816	1.973733
H	-3.275411	-2.711545	1.446742
H	-2.754081	-1.050976	1.402380
H	2.951649	-0.200279	-2.305212
H	4.359122	-0.666519	-1.350941
H	3.978259	1.037728	-1.582184
H	-0.648815	-4.062098	-0.837605
H	-2.191400	-3.534193	-1.510806
H	-2.153245	-4.459291	-0.012411
H	3.698556	2.316105	1.096861
H	5.104933	1.451451	0.475080
H	4.788347	1.492317	2.201093
H	-4.210356	-2.530589	-0.859583
H	-3.602717	-0.880960	-0.995862
H	-4.858894	-1.267185	0.171815
H	-2.984246	1.999960	-0.480722
H	-1.635757	1.488043	-1.485398
H	-0.370853	3.565743	-0.870107
H	-1.952278	3.957570	-1.535459
H	-1.691474	4.051132	0.204401

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	2.072544
S1	C6	1.854571
S2	P3	2.083514
S2	C7	1.849569
P3	O5	1.485475
P3	O4	1.597409
O4	C14	1.440333
C6	C8	1.523538
C6	H16	1.092142
C6	C10	1.518974
C7	H17	1.090102
C7	C9	1.523881
C7	C11	1.521389
C8	C12	1.519185
C8	H19	1.091413
C8	H18	1.094721
C9	H20	1.094824
C9	C13	1.518767
C9	H21	1.092063
C10	H23	1.091857
C10	H22	1.089553
C10	H24	1.090376
C11	H27	1.091670
C11	H26	1.090300
C11	H25	1.089874
C12	H30	1.090484
C12	H28	1.091592
C12	H29	1.090598
C13	H33	1.090387
C13	H31	1.090625
C13	H32	1.091229
C14	H34	1.089902
C14	H35	1.092775
C14	C15	1.508299
C15	H37	1.090761
C15	H38	1.090186
C15	H36	1.090307

Solvation input


CPCM Dielectric	-0.02175625Eh
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	-1683.32612850	Eh
Nuclear Repulsion	1575.41775247	Eh
Electronic Energy	-3258.74388097	Eh
One Electron Energy	-5448.73131952	Eh
Two Electron Energy	2189.98743855	Eh
Potential Energy	-3361.85193279	Eh
Kinetic Energy	1678.52580429	Eh
Virial Ratio	2.00285985
Dispersion correction	-0.017772464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71014	-0.91556	-0.20542
y	-4.07346	3.62354	-0.44992
z	-4.29349	2.60924	-1.68425
μ [Debye]			4.46179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3261285	Eh
Final Single Point Energy	-1683.34390096
CPCM Dielectric	-0.02175625	Eh
Nuclear Repulsion	1575.41775247	Eh
Dispersion correction	-0.017772464	Eh

Report data

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