Temephos_CONF113_octanol

Title:	Temephos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392597
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_CONF113_octanol
S	0.053417	-3.218074	-0.100283
S	-5.548032	0.702984	-1.582707
S	4.263520	2.282189	0.426256
P	-5.664702	0.838771	0.324181
P	5.565957	1.012285	-0.169468
O	-4.303825	0.583923	1.158069
O	5.013638	-0.176242	-1.118294
O	-6.639798	-0.163591	1.081150
O	-6.115474	2.243979	0.922044
O	6.766911	1.552497	-1.061129
O	6.343009	0.174964	0.937328
C	-1.207027	-2.024380	0.239804
C	1.500057	-2.239503	-0.370943
C	-3.311453	-0.305344	0.822012
C	3.844436	-0.848788	-0.838776
C	-2.522891	-2.414003	0.009542
C	2.635569	-2.510174	0.382799
C	-0.955265	-0.765733	0.776509
C	1.548757	-1.268425	-1.368573
C	-3.577379	-1.567853	0.314266
C	3.817173	-1.823672	0.143500
C	-2.004215	0.097483	1.047909
C	2.714512	-0.556156	-1.588941
C	-7.959777	-0.428715	0.594254
C	-5.596781	3.467520	0.388465
C	6.542965	2.497590	-2.112947
C	6.747064	0.766692	2.177893
H	-2.741314	-3.388207	-0.410309
H	2.606659	-3.259480	1.163218
H	0.056332	-0.440155	0.980262
H	0.674443	-1.057328	-1.970732
H	-4.589388	-1.912187	0.147972
H	4.702438	-2.054977	0.720769
H	-1.802620	1.081399	1.452320
H	2.753505	0.205381	-2.357148
H	-7.927512	-0.877436	-0.398479
H	-8.562591	0.479244	0.564768
H	-8.409898	-1.131008	1.291182
H	-4.508532	3.500350	0.450698
H	-5.905357	3.603172	-0.647895
H	-6.010174	4.269829	0.994453
H	5.900067	2.081199	-2.888919
H	6.099734	3.415601	-1.727123
H	7.517066	2.721624	-2.540342
H	7.448162	1.585547	2.016605
H	5.885353	1.129058	2.737769
H	7.240008	-0.017757	2.746412

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	C12	1.768978
S1	C13	1.767378
S2	P4	1.915273
S3	P5	1.914128
P4	O8	1.590140
P4	O6	1.616262
P4	O9	1.592245
P5	O11	1.590570
P5	O10	1.590339
P5	O7	1.618000
O6	C14	1.374239
O7	C15	1.377491
O8	C24	1.431678
O9	C25	1.432062
O10	C26	1.431668
O11	C27	1.432621
C12	C18	1.391269
C12	C16	1.391519
C13	C17	1.389524
C13	C19	1.393065
C14	C20	1.386525
C14	C22	1.386424
C15	C23	1.387483
C15	C21	1.384199
C16	H28	1.083078
C16	C20	1.385919
C17	C21	1.387349
C17	H29	1.082289
C18	H30	1.082056
C18	C22	1.385314
C19	C23	1.383790
C19	H31	1.082397
C20	H32	1.081842
C21	H33	1.081867
C22	H34	1.082719
C23	H35	1.082405
C24	H38	1.086983
C24	H36	1.089913
C24	H37	1.090249
C25	H39	1.090521
C25	H40	1.089799
C25	H41	1.087113
C26	H43	1.089981
C26	H44	1.087074
C26	H42	1.090336
C27	H46	1.089640
C27	H45	1.089989
C27	H47	1.086999

Solvation input


CPCM Dielectric	-0.03073529Eh
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	-2950.73630317	Eh
Nuclear Repulsion	3270.98712292	Eh
Electronic Energy	-6221.72342610	Eh
One Electron Energy	-10573.72113836	Eh
Two Electron Energy	4351.99771227	Eh
Potential Energy	-5893.30147599	Eh
Kinetic Energy	2942.56517282	Eh
Virial Ratio	2.00277687
Dispersion correction	-0.023045858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48336	0.06235	0.54571
y	7.43881	-6.57984	0.85897
z	1.92777	-1.47132	0.45645
μ [Debye]			2.83496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73630317	Eh
Final Single Point Energy	-2950.75934903
CPCM Dielectric	-0.03073529	Eh
Nuclear Repulsion	3270.98712292	Eh
Dispersion correction	-0.023045858	Eh

Report data

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