Temephos_CONF304_octanol

Title:	Temephos_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392484
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_CONF304_octanol
S	0.067502	-3.570069	0.047637
S	-5.021935	0.019634	2.899419
S	3.709545	2.350707	-0.147585
P	-5.160781	0.933261	1.227005
P	5.031257	1.254027	-0.995004
O	-4.527433	0.153744	-0.050964
O	4.952570	-0.331672	-0.686797
O	-4.480726	2.368457	1.239949
O	-6.608841	1.259376	0.651321
O	5.071693	1.234770	-2.585903
O	6.556222	1.538970	-0.641102
C	-1.257759	-2.395318	0.013330
C	1.492729	-2.544910	-0.174162
C	-3.436295	-0.678996	0.013675
C	3.780733	-1.030839	-0.531077
C	-1.129226	-1.099937	0.504879
C	2.465872	-2.507050	0.816544
C	-2.488387	-2.822163	-0.476913
C	1.676300	-1.821345	-1.348931
C	-2.212003	-0.235986	0.492021
C	3.615386	-1.751471	0.638521
C	-3.582414	-1.971422	-0.460768
C	2.813510	-1.054058	-1.527494
C	-4.433390	3.217285	0.083251
C	-7.606312	0.239898	0.537806
C	4.989508	2.449394	-3.339358
C	6.963073	1.811521	0.704156
H	-0.183678	-0.748319	0.896570
H	2.328221	-3.059658	1.736676
H	-2.603265	-3.822678	-0.874752
H	0.930518	-1.852528	-2.132772
H	-2.090351	0.776609	0.856119
H	4.374939	-1.720198	1.409144
H	-4.540012	-2.308823	-0.836427
H	2.950199	-0.505687	-2.450196
H	-4.063653	2.686485	-0.794047
H	-3.744640	4.023551	0.321428
H	-5.415221	3.638420	-0.130291
H	-7.298117	-0.540107	-0.159320
H	-7.822456	-0.205867	1.509117
H	-8.503223	0.722117	0.157727
H	5.037732	2.166411	-4.387721
H	4.048864	2.966048	-3.148941
H	5.822893	3.114475	-3.111023
H	6.718363	0.983073	1.370037
H	8.042086	1.940942	0.681268
H	6.498603	2.724703	1.076096

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	1.769581
S1	C12	1.771308
S2	P4	1.910749
S3	P5	1.915137
P4	O8	1.588216
P4	O9	1.592056
P4	O6	1.625417
P5	O11	1.591213
P5	O10	1.591529
P5	O7	1.617289
O6	C14	1.374124
O7	C15	1.373421
O8	C24	1.435514
O9	C25	1.430793
O10	C26	1.431698
O11	C27	1.431618
C12	C16	1.391457
C12	C18	1.391754
C13	C17	1.389222
C13	C19	1.391879
C14	C20	1.387070
C14	C22	1.384490
C15	C21	1.383694
C15	C23	1.388851
C16	C20	1.385274
C16	H28	1.082182
C17	C21	1.387074
C17	H29	1.082112
C18	C22	1.385971
C18	H30	1.082822
C19	C23	1.383424
C19	H31	1.082391
C20	H32	1.082920
C21	H33	1.082478
C22	H34	1.082568
C23	H35	1.082023
C24	H37	1.086816
C24	H36	1.090003
C24	H38	1.089471
C25	H41	1.086943
C25	H40	1.090353
C25	H39	1.090585
C26	H42	1.086954
C26	H43	1.089955
C26	H44	1.090413
C27	H45	1.090691
C27	H46	1.086988
C27	H47	1.089942

Solvation input


CPCM Dielectric	-0.03365705Eh
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	-2950.73694278	Eh
Nuclear Repulsion	3304.62444836	Eh
Electronic Energy	-6255.36139114	Eh
One Electron Energy	-10640.81516850	Eh
Two Electron Energy	4385.45377735	Eh
Potential Energy	-5893.29255938	Eh
Kinetic Energy	2942.55561659	Eh
Virial Ratio	2.00278035
Dispersion correction	-0.023745658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92149	-0.26223	0.65926
y	8.71122	-7.62432	1.08690
z	-8.08941	5.84368	-2.24573
μ [Debye]			6.55925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73694278	Eh
Final Single Point Energy	-2950.76068844
CPCM Dielectric	-0.03365705	Eh
Nuclear Repulsion	3304.62444836	Eh
Dispersion correction	-0.023745658	Eh

Report data

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