Temephos_CONF524_octanol

Title:	Temephos_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392406
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_CONF524_octanol
S	0.004522	-3.211914	-0.186092
S	-5.218896	0.588575	3.088382
S	4.742629	1.284351	-2.804789
P	-5.503761	0.798051	1.204257
P	5.528716	1.041671	-1.074987
O	-5.214513	-0.497765	0.279309
O	4.533841	0.572395	0.107061
O	-4.693486	1.985026	0.507709
O	-6.988217	1.020002	0.683330
O	6.683217	-0.044707	-0.927486
O	6.203696	2.311031	-0.391503
C	-1.488149	-2.284112	0.003010
C	1.290218	-1.999043	-0.149274
C	-3.959101	-1.061963	0.217638
C	3.472437	-0.288168	-0.034496
C	-2.374448	-2.669061	1.002276
C	2.485534	-2.335878	-0.778230
C	-1.846345	-1.274557	-0.887585
C	1.196267	-0.791561	0.535441
C	-3.618522	-2.064752	1.108068
C	3.582866	-1.492896	-0.710460
C	-3.074919	-0.647605	-0.769621
C	2.279531	0.071310	0.573705
C	-3.506409	2.555265	1.069191
C	-7.836225	1.981263	1.321521
C	7.734076	-0.125805	-1.897217
C	5.597608	3.605397	-0.483373
H	-2.100802	-3.447147	1.702899
H	2.575500	-3.267286	-1.323372
H	-1.170229	-0.975021	-1.678010
H	0.281889	-0.509813	1.041329
H	-4.315471	-2.378628	1.873609
H	4.509723	-1.793512	-1.181139
H	-3.357835	0.132188	-1.465110
H	2.202466	1.014532	1.099587
H	-2.671063	1.857836	1.019322
H	-3.662983	2.855381	2.104129
H	-3.274565	3.433702	0.472923
H	-8.765523	1.994265	0.758257
H	-8.044793	1.695065	2.352386
H	-7.396054	2.978902	1.303290
H	8.300449	0.804690	-1.948946
H	8.394416	-0.925523	-1.571760
H	7.338020	-0.365311	-2.884161
H	4.589032	3.604878	-0.068212
H	6.220182	4.280194	0.098855
H	5.563962	3.948604	-1.517362

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	1.767887
S1	C12	1.767666
S2	P4	1.917017
S3	P5	1.915474
P4	O8	1.597071
P4	O9	1.588785
P4	O6	1.618126
P5	O10	1.592120
P5	O11	1.591862
P5	O7	1.614693
O6	C14	1.377745
O7	C15	1.373749
O8	C24	1.431638
O9	C25	1.431932
O10	C26	1.432222
O11	C27	1.432189
C12	C18	1.393078
C12	C16	1.390052
C13	C17	1.392057
C13	C19	1.391285
C14	C20	1.383635
C14	C22	1.388579
C15	C21	1.385818
C15	C23	1.386419
C16	C20	1.387120
C16	H28	1.082207
C17	C21	1.385406
C17	H29	1.082956
C18	H30	1.082417
C18	C22	1.384333
C19	H31	1.082309
C19	C23	1.385450
C20	H32	1.081808
C21	H33	1.082115
C22	H34	1.082508
C23	H35	1.082663
C24	H37	1.088890
C24	H38	1.086710
C24	H36	1.089356
C25	H41	1.090581
C25	H40	1.089997
C25	H39	1.086752
C26	H44	1.090083
C26	H43	1.086977
C26	H42	1.090539
C27	H47	1.089980
C27	H46	1.087170
C27	H45	1.090681

Solvation input


CPCM Dielectric	-0.03144526Eh
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	-2950.73475009	Eh
Nuclear Repulsion	3276.49994665	Eh
Electronic Energy	-6227.23469674	Eh
One Electron Energy	-10584.00397990	Eh
Two Electron Energy	4356.76928316	Eh
Potential Energy	-5893.29449719	Eh
Kinetic Energy	2942.55974710	Eh
Virial Ratio	2.00277819
Dispersion correction	-0.023524322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94713	-4.11724	0.82990
y	12.17256	-10.26295	1.90962
z	-0.40729	0.31791	-0.08938
μ [Debye]			5.29729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73475009	Eh
Final Single Point Energy	-2950.75827441
CPCM Dielectric	-0.03144526	Eh
Nuclear Repulsion	3276.49994665	Eh
Dispersion correction	-0.023524322	Eh

Report data

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