Temephos_CONF713_octanol

Title:	Temephos_CONF713_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392312
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_CONF713_octanol
S	0.007990	-3.265833	-0.190428
S	-4.169727	2.129090	2.266632
S	4.391887	1.597810	-2.386689
P	-5.365063	1.106545	1.183558
P	5.540257	0.842439	-1.051939
O	-4.729784	0.251544	-0.032892
O	4.811905	0.169838	0.223881
O	-6.404688	2.011008	0.397119
O	-6.200787	-0.048135	1.907662
O	6.505814	-0.342075	-1.495138
O	6.558364	1.824453	-0.321851
C	-1.381073	-2.174931	-0.113720
C	1.394456	-2.170840	-0.074136
C	-3.618922	-0.545520	0.004191
C	3.678258	-0.606908	0.094921
C	-1.839036	-1.532478	-1.260545
C	1.290372	-0.802653	0.150684
C	-2.058135	-1.999340	1.085966
C	2.656241	-2.748454	-0.205968
C	-2.948424	-0.708660	-1.201047
C	2.432963	-0.019863	0.228694
C	-3.181836	-1.189197	1.153266
C	3.798207	-1.969831	-0.123938
C	-7.348274	1.476511	-0.545124
C	-6.904208	0.226658	3.124482
C	7.193037	-0.315236	-2.749846
C	6.146217	3.121946	0.119391
H	-1.325288	-1.666845	-2.203339
H	0.324965	-0.328494	0.263972
H	-1.714067	-2.498202	1.982282
H	2.758740	-3.813288	-0.377300
H	-3.303225	-0.201848	-2.089342
H	2.347164	1.044546	0.404699
H	-3.698605	-1.088001	2.097373
H	4.773610	-2.428801	-0.220213
H	-7.786767	0.539083	-0.202930
H	-6.872877	1.325156	-1.513494
H	-8.138567	2.216064	-0.647248
H	-7.478813	-0.665671	3.358284
H	-6.208103	0.430592	3.937388
H	-7.588023	1.068253	3.013112
H	7.734163	-1.254757	-2.826042
H	6.492071	-0.236301	-3.579660
H	7.903238	0.509968	-2.792503
H	5.318973	3.059838	0.827639
H	7.004530	3.567252	0.616711
H	5.855036	3.747333	-0.724694

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	1.770543
S1	C12	1.767893
S2	P4	1.909837
S3	P5	1.915958
P4	O9	1.598764
P4	O8	1.586619
P4	O6	1.616897
P5	O11	1.591830
P5	O7	1.615737
P5	O10	1.591163
O6	C14	1.367736
O7	C15	1.380261
O8	C24	1.436615
O9	C25	1.432118
O10	C26	1.430835
O11	C27	1.431100
C12	C16	1.392007
C12	C18	1.388701
C13	C19	1.393958
C13	C17	1.390436
C14	C22	1.387709
C14	C20	1.388806
C15	C23	1.385585
C15	C21	1.383212
C16	H28	1.082059
C16	C20	1.383097
C17	H29	1.081514
C17	C21	1.387213
C18	C22	1.386926
C18	H30	1.081956
C19	C23	1.384583
C19	H31	1.083389
C20	H32	1.082502
C21	H33	1.082269
C22	H34	1.081031
C23	H35	1.082282
C24	H37	1.089335
C24	H38	1.087166
C24	H36	1.090020
C25	H40	1.089480
C25	H41	1.090086
C25	H39	1.086777
C26	H43	1.089117
C26	H42	1.086887
C26	H44	1.089572
C27	H46	1.087348
C27	H45	1.090782
C27	H47	1.090126

Solvation input


CPCM Dielectric	-0.03286751Eh
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	-2950.73612059	Eh
Nuclear Repulsion	3268.83259781	Eh
Electronic Energy	-6219.56871840	Eh
One Electron Energy	-10569.48951186	Eh
Two Electron Energy	4349.92079345	Eh
Potential Energy	-5893.29955610	Eh
Kinetic Energy	2942.56343551	Eh
Virial Ratio	2.00277740
Dispersion correction	-0.023307107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88152	2.40287	-1.47865
y	1.54181	-2.00072	-0.45891
z	-0.75199	0.65364	-0.09834
μ [Debye]			3.94322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73612059	Eh
Final Single Point Energy	-2950.7594277
CPCM Dielectric	-0.03286751	Eh
Nuclear Repulsion	3268.83259781	Eh
Dispersion correction	-0.023307107	Eh

Report data

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