Temephos_CONF687_octanol

Title:	Temephos_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392324
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_CONF687_octanol
S	-0.050148	-3.798740	0.051423
S	-4.998235	1.893125	-1.780954
S	4.606078	0.935786	-2.247751
P	-4.904757	1.327300	0.044837
P	4.763578	1.140206	-0.348875
O	-4.775272	-0.255175	0.342414
O	4.622470	-0.203853	0.542524
O	-6.232715	1.673387	0.841366
O	-3.667130	1.859537	0.900145
O	6.141819	1.697599	0.216261
O	3.700769	2.083625	0.366355
C	-1.427613	-2.689010	0.132729
C	1.317952	-2.683554	0.196296
C	-3.639981	-1.020662	0.241195
C	3.519838	-1.023929	0.416675
C	-2.451531	-2.943094	1.037008
C	2.434249	-2.892799	-0.605157
C	-1.528943	-1.599156	-0.726962
C	1.320625	-1.646021	1.124965
C	-3.561991	-2.114250	1.088143
C	3.543513	-2.067132	-0.491325
C	-2.625693	-0.756191	-0.671036
C	2.414257	-0.804436	1.225320
C	-6.429568	1.301587	2.214549
C	-3.207195	3.208448	0.746917
C	7.396192	1.249043	-0.311798
C	3.264362	3.304993	-0.243091
H	-2.384301	-3.782330	1.717438
H	2.442180	-3.691290	-1.336163
H	-0.748191	-1.393980	-1.448265
H	0.466649	-1.481819	1.769252
H	-4.357013	-2.311402	1.796036
H	4.411950	-2.231362	-1.115195
H	-2.684598	0.078389	-1.357918
H	2.413146	0.002389	1.946671
H	-5.545712	1.495839	2.822490
H	-6.701584	0.249282	2.291542
H	-7.250741	1.910469	2.584888
H	-2.419223	3.351841	1.481994
H	-2.803794	3.369832	-0.252344
H	-4.005770	3.926854	0.935746
H	8.168807	1.792509	0.226256
H	7.534338	0.178334	-0.151205
H	7.475388	1.470713	-1.376792
H	2.756049	3.111061	-1.187384
H	2.566284	3.763013	0.452990
H	4.099208	3.985846	-0.411504

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	1.770967
S1	C12	1.770740
S2	P4	1.913742
S3	P5	1.916331
P4	O9	1.595791
P4	O8	1.586728
P4	O6	1.615409
P5	O11	1.590961
P5	O10	1.590476
P5	O7	1.618950
O6	C14	1.372990
O7	C15	1.379913
O8	C24	1.436182
O9	C25	1.433381
O10	C26	1.433004
O11	C27	1.433044
C12	C18	1.391804
C12	C16	1.389492
C13	C17	1.390047
C13	C19	1.392447
C14	C20	1.385402
C14	C22	1.389565
C15	C23	1.387225
C15	C21	1.383220
C16	C20	1.386621
C16	H28	1.082507
C17	H29	1.082599
C17	C21	1.387498
C18	H30	1.082566
C18	C22	1.384405
C19	H31	1.082286
C19	C23	1.383607
C20	H32	1.082609
C21	H33	1.081836
C22	H34	1.082497
C23	H35	1.082273
C24	H37	1.089618
C24	H36	1.090196
C24	H38	1.087296
C25	H40	1.089633
C25	H41	1.090635
C25	H39	1.087106
C26	H43	1.091463
C26	H42	1.087102
C26	H44	1.090698
C27	H46	1.087025
C27	H47	1.090363
C27	H45	1.089808

Solvation input


CPCM Dielectric	-0.03244488Eh
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	-2950.73441160	Eh
Nuclear Repulsion	3344.78028023	Eh
Electronic Energy	-6295.51469184	Eh
One Electron Energy	-10720.56814461	Eh
Two Electron Energy	4425.05345277	Eh
Potential Energy	-5893.28996590	Eh
Kinetic Energy	2942.55555430	Eh
Virial Ratio	2.00277951
Dispersion correction	-0.023662807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88037	-3.14487	0.73550
y	10.47826	-9.17159	1.30666
z	9.66353	-6.91204	2.75149
μ [Debye]			7.96481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7344116	Eh
Final Single Point Energy	-2950.75807441
CPCM Dielectric	-0.03244488	Eh
Nuclear Repulsion	3344.78028023	Eh
Dispersion correction	-0.023662807	Eh

Report data

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