Temephos_CONF494_octanol

Title:	Temephos_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392429
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF494_octanol
S	0.059189	-2.487877	1.013604
S	-5.496162	1.702694	2.060093
S	6.742358	-0.981293	-0.196735
P	-6.052785	0.717946	0.512926
P	5.963495	0.555564	-1.033941
O	-4.898070	0.336434	-0.552719
O	4.552856	1.068330	-0.433066
O	-7.107462	1.411303	-0.455696
O	-6.718828	-0.705979	0.753773
O	6.792339	1.914086	-0.995875
O	5.598625	0.433707	-2.578142
C	-1.382763	-1.588472	0.518316
C	1.382244	-1.404209	0.557722
C	-3.737903	-0.302515	-0.164499
C	3.523980	0.209219	-0.115834
C	-2.476943	-2.321551	0.069573
C	2.338194	-1.078221	1.512424
C	-1.477729	-0.203446	0.619857
C	1.513387	-0.925339	-0.743462
C	-3.662805	-1.681676	-0.257125
C	3.421979	-0.280281	1.174328
C	-2.651099	0.442545	0.266712
C	2.578434	-0.108355	-1.080491
C	-6.986116	2.789824	-0.822268
C	-7.592335	-0.946523	1.862460
C	7.506090	2.314976	0.178884
C	6.501104	-0.184826	-3.502215
H	-2.411252	-3.397443	-0.033159
H	2.240461	-1.439074	2.528029
H	-0.639536	0.383218	0.972695
H	0.782213	-1.182667	-1.498760
H	-4.509652	-2.255850	-0.609861
H	4.163752	-0.022648	1.918677
H	-2.718102	1.520203	0.333249
H	2.669674	0.279975	-2.086521
H	-6.098088	2.956917	-1.431692
H	-6.947140	3.430430	0.058472
H	-7.869706	3.036227	-1.404744
H	-8.508278	-0.362609	1.775294
H	-7.839770	-2.004199	1.837061
H	-7.101780	-0.714840	2.807105
H	7.998799	3.252620	-0.063083
H	6.829873	2.474333	1.018631
H	8.257494	1.575413	0.453639
H	7.428485	0.381439	-3.585474
H	6.726312	-1.208972	-3.205816
H	6.000091	-0.193011	-4.466171

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	C13	1.769926
S1	C12	1.770160
S2	P4	1.916581
S3	P5	1.915586
P4	O6	1.616947
P4	O8	1.591011
P4	O9	1.590341
P5	O7	1.616750
P5	O10	1.591858
P5	O11	1.591394
O6	C14	1.380202
O7	C15	1.377423
O8	C24	1.431580
O9	C25	1.431804
O10	C26	1.431856
O11	C27	1.432118
C12	C18	1.391986
C12	C16	1.391404
C13	C19	1.392693
C13	C17	1.389807
C14	C20	1.384306
C14	C22	1.386434
C15	C21	1.383666
C15	C23	1.387614
C16	C20	1.386521
C16	H28	1.082780
C17	C21	1.387662
C17	H29	1.082229
C18	C22	1.385212
C18	H30	1.082237
C19	C23	1.383971
C19	H31	1.082270
C20	H32	1.082242
C21	H33	1.081969
C22	H34	1.081787
C23	H35	1.082230
C24	H37	1.089770
C24	H36	1.089913
C24	H38	1.086611
C25	H41	1.089346
C25	H39	1.089727
C25	H40	1.086530
C26	H42	1.086502
C26	H44	1.089519
C26	H43	1.089880
C27	H47	1.086413
C27	H46	1.089700
C27	H45	1.089781

Solvation input


CPCM Dielectric	-0.02995957Eh
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	-2950.73661603	Eh
Nuclear Repulsion	3238.25813393	Eh
Electronic Energy	-6188.99474996	Eh
One Electron Energy	-10508.28815546	Eh
Two Electron Energy	4319.29340549	Eh
Potential Energy	-5893.30988043	Eh
Kinetic Energy	2942.57326439	Eh
Virial Ratio	2.00277422
Dispersion correction	-0.022846162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23831	0.95789	-0.28043
y	5.18044	-4.22884	0.95159
z	-4.22252	3.10936	-1.11316
μ [Debye]			3.79001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73661603	Eh
Final Single Point Energy	-2950.7594622
CPCM Dielectric	-0.02995957	Eh
Nuclear Repulsion	3238.25813393	Eh
Dispersion correction	-0.022846162	Eh

Report data

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