Temephos_CONF294_octanol

Title:	Temephos_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392492
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_CONF294_octanol
S	-0.107230	-3.739504	0.028592
S	-3.269999	2.356697	-0.152094
S	4.873928	0.821647	1.754505
P	-4.842863	1.295934	0.111320
P	4.854762	1.088583	-0.142888
O	-4.653030	-0.068488	0.962538
O	4.516636	-0.207011	-1.051803
O	-5.571334	0.734441	-1.186920
O	-6.053401	1.964610	0.898319
O	3.809206	2.140831	-0.719875
O	6.210703	1.564422	-0.825167
C	-1.445387	-2.609121	0.295949
C	1.245179	-2.635768	-0.278005
C	-3.584565	-0.909875	0.727136
C	3.424393	-1.005289	-0.781406
C	-1.372039	-1.630742	1.284844
C	1.102029	-1.503681	-1.075639
C	-2.603256	-2.739387	-0.460413
C	2.492199	-2.951736	0.250264
C	-2.434941	-0.769429	1.491328
C	2.187205	-0.678812	-1.316612
C	-3.682419	-1.893445	-0.241805
C	3.587560	-2.139808	-0.006068
C	-5.686801	1.529809	-2.372643
C	-5.825909	2.770551	2.059426
C	3.470283	3.333143	-0.002668
C	7.472783	0.994890	-0.463075
H	-0.480051	-1.529886	1.889525
H	0.142836	-1.253542	-1.510111
H	-2.668251	-3.494949	-1.232691
H	2.616091	-3.825548	0.877320
H	-2.377172	-0.003613	2.253646
H	2.071756	0.198757	-1.939109
H	-4.584948	-2.001838	-0.828829
H	4.557160	-2.386768	0.405938
H	-6.269857	2.432428	-2.189143
H	-6.202105	0.915786	-3.106537
H	-4.704942	1.803391	-2.758084
H	-6.801631	3.109922	2.396165
H	-5.353837	2.195277	2.856105
H	-5.206675	3.634931	1.820800
H	2.704886	3.836047	-0.587277
H	3.072497	3.098683	0.984063
H	4.332785	3.991101	0.099744
H	7.638937	1.054602	0.612649
H	7.540400	-0.044697	-0.783971
H	8.234819	1.576518	-0.975129

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	1.772356
S1	C12	1.771979
S2	P4	1.915334
S3	P5	1.916174
P4	O8	1.591028
P4	O9	1.591194
P4	O6	1.619338
P5	O11	1.590756
P5	O10	1.591643
P5	O7	1.618338
O6	C14	1.380204
O7	C15	1.379622
O8	C24	1.432439
O9	C25	1.431595
O10	C26	1.432083
O11	C27	1.431196
C12	C18	1.389141
C12	C16	1.393025
C13	C19	1.390670
C13	C17	1.392240
C14	C20	1.387570
C14	C22	1.384136
C15	C23	1.383801
C15	C21	1.386963
C16	H28	1.082337
C16	C20	1.383567
C17	C21	1.384227
C17	H29	1.082306
C18	H30	1.082364
C18	C22	1.388524
C19	H31	1.082634
C19	C23	1.387353
C20	H32	1.082100
C21	H33	1.082108
C22	H34	1.082084
C23	H35	1.082064
C24	H38	1.089706
C24	H36	1.090114
C24	H37	1.086813
C25	H41	1.089746
C25	H40	1.090179
C25	H39	1.086554
C26	H44	1.089636
C26	H43	1.089423
C26	H42	1.086514
C27	H47	1.086825
C27	H45	1.090117
C27	H46	1.090086

Solvation input


CPCM Dielectric	-0.02954140Eh
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	-2950.73657916	Eh
Nuclear Repulsion	3346.22955576	Eh
Electronic Energy	-6296.96613492	Eh
One Electron Energy	-10724.39034958	Eh
Two Electron Energy	4427.42421466	Eh
Potential Energy	-5893.29980344	Eh
Kinetic Energy	2942.56322428	Eh
Virial Ratio	2.00277763
Dispersion correction	-0.023452256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66889	1.01592	-0.65297
y	9.98238	-8.83844	1.14394
z	-1.95251	1.40147	-0.55104
μ [Debye]			3.62919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73657916	Eh
Final Single Point Energy	-2950.76003142
CPCM Dielectric	-0.0295414	Eh
Nuclear Repulsion	3346.22955576	Eh
Dispersion correction	-0.023452256	Eh

Report data

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