Temephos_CONF103_octanol

Title:	Temephos_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392606
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_CONF103_octanol
S	-0.144213	-3.884425	-0.431691
S	-2.881298	1.962793	1.922058
S	4.082359	1.132234	-2.879787
P	-4.510863	1.351360	1.122940
P	4.586545	1.115699	-1.030881
O	-4.619937	-0.235789	0.833615
O	4.580899	-0.325086	-0.295269
O	-4.898071	1.927778	-0.309974
O	-5.857218	1.593074	1.934993
O	6.054398	1.611044	-0.668292
O	3.693204	1.965690	-0.025381
C	-1.461954	-2.759478	-0.057849
C	1.253323	-2.794340	-0.378731
C	-3.552545	-1.044927	0.528576
C	3.470587	-1.142604	-0.330375
C	-1.692686	-1.640213	-0.852957
C	1.408110	-1.862766	0.644348
C	-2.296087	-3.020587	1.022232
C	2.231420	-2.909875	-1.360030
C	-2.731411	-0.775262	-0.557745
C	2.508688	-1.024297	0.661970
C	-3.346476	-2.163869	1.317096
C	3.348484	-2.087365	-1.334162
C	-4.820492	3.331018	-0.584129
C	-5.932671	1.328923	3.338965
C	7.183485	1.244333	-1.466752
C	3.240250	3.281140	-0.359279
H	-1.056862	-1.434648	-1.704448
H	0.665742	-1.777123	1.427424
H	-2.120271	-3.884332	1.650146
H	2.120179	-3.629227	-2.161301
H	-2.909050	0.087552	-1.186838
H	2.625981	-0.297941	1.455637
H	-3.993854	-2.360346	2.162195
H	4.108859	-2.175070	-2.098959
H	-3.817151	3.714110	-0.396077
H	-5.541145	3.889758	0.013910
H	-5.059275	3.455697	-1.637301
H	-6.946425	1.572701	3.646703
H	-5.738620	0.277723	3.556258
H	-5.229193	1.949995	3.893691
H	7.338636	0.164887	-1.461610
H	7.067408	1.590045	-2.494129
H	8.048885	1.729075	-1.021532
H	2.621577	3.267930	-1.256576
H	2.644334	3.625689	0.482167
H	4.078684	3.962854	-0.504870

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	1.773188
S1	C12	1.772486
S2	P4	1.915182
S3	P5	1.916489
P4	O9	1.590763
P4	O8	1.592303
P4	O6	1.616987
P5	O11	1.591092
P5	O10	1.591047
P5	O7	1.617720
O6	C14	1.373710
O7	C15	1.379261
O8	C24	1.431874
O9	C25	1.430596
O10	C26	1.430683
O11	C27	1.430756
C12	C16	1.392188
C12	C18	1.389435
C13	C19	1.390313
C13	C17	1.392293
C14	C22	1.384290
C14	C20	1.388191
C15	C21	1.387081
C15	C23	1.383861
C16	H28	1.082389
C16	C20	1.383561
C17	C21	1.383695
C17	H29	1.082429
C18	C22	1.387165
C18	H30	1.082240
C19	C23	1.387452
C19	H31	1.082533
C20	H32	1.082479
C21	H33	1.082247
C22	H34	1.082540
C23	H35	1.082024
C24	H36	1.090328
C24	H37	1.090496
C24	H38	1.087076
C25	H40	1.090822
C25	H39	1.087119
C25	H41	1.090107
C26	H42	1.090551
C26	H44	1.087250
C26	H43	1.090181
C27	H46	1.087134
C27	H47	1.090368
C27	H45	1.089987

Solvation input


CPCM Dielectric	-0.03024337Eh
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	-2950.73657511	Eh
Nuclear Repulsion	3356.56191342	Eh
Electronic Energy	-6307.29848852	Eh
One Electron Energy	-10745.05808884	Eh
Two Electron Energy	4437.75960032	Eh
Potential Energy	-5893.30447432	Eh
Kinetic Energy	2942.56789921	Eh
Virial Ratio	2.00277604
Dispersion correction	-0.023533734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28654	0.76961	-0.51692
y	10.76336	-9.48776	1.27560
z	2.67191	-1.93501	0.73690
μ [Debye]			3.96829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73657511	Eh
Final Single Point Energy	-2950.76010884
CPCM Dielectric	-0.03024337	Eh
Nuclear Repulsion	3356.56191342	Eh
Dispersion correction	-0.023533734	Eh

Report data

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