Temephos_CONF5_octanol

Title:	Temephos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392425
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_CONF5_octanol
S	0.095694	-3.500816	0.399382
S	-4.047158	1.779935	2.180851
S	3.649081	1.659511	-2.196440
P	-5.241262	0.977937	0.916281
P	5.104605	1.132598	-1.068950
O	-4.556084	0.094710	-0.251094
O	5.026402	-0.368472	-0.471643
O	-6.147086	1.953746	0.042959
O	-6.319872	-0.054930	1.471087
O	6.565981	1.132834	-1.701870
O	5.348526	1.954335	0.271083
C	-1.238984	-2.350237	0.233355
C	1.526334	-2.498489	0.119368
C	-3.460165	-0.714112	-0.045654
C	3.846780	-1.048008	-0.278805
C	-2.376143	-2.570577	1.003573
C	2.431582	-2.885373	-0.861066
C	-1.223759	-1.300189	-0.680062
C	1.796359	-1.382026	0.907143
C	-3.493610	-1.763548	0.858191
C	3.598141	-2.161817	-1.060273
C	-2.326274	-0.471369	-0.804963
C	2.949638	-0.645749	0.700637
C	-5.649455	3.223734	-0.393532
C	-7.064862	0.240123	2.658382
C	6.794748	0.602387	-3.011574
C	5.392384	3.385505	0.257681
H	-2.400783	-3.375726	1.727217
H	2.225544	-3.745394	-1.484878
H	-0.353330	-1.115176	-1.296046
H	1.105143	-1.079764	1.683261
H	-4.376342	-1.963721	1.451129
H	4.302987	-2.459645	-1.825954
H	-2.309847	0.351490	-1.508389
H	3.158369	0.219200	1.317480
H	-4.745121	3.115568	-0.993115
H	-5.444670	3.874757	0.456122
H	-6.430413	3.667482	-1.005724
H	-6.404972	0.335707	3.520660
H	-7.648848	1.153965	2.544709
H	-7.741404	-0.596084	2.815012
H	6.460670	-0.433400	-3.087965
H	6.290917	1.202483	-3.769097
H	7.868264	0.640434	-3.178536
H	4.453397	3.803238	-0.105960
H	5.550077	3.699903	1.286255
H	6.215990	3.750157	-0.356894

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	1.769124
S1	C12	1.769961
S2	P4	1.915260
S3	P5	1.915051
P4	O6	1.616268
P4	O8	1.592298
P4	O9	1.593118
P5	O11	1.590735
P5	O10	1.592548
P5	O7	1.617437
O6	C14	1.377475
O7	C15	1.374941
O8	C24	1.432142
O9	C25	1.432388
O10	C26	1.431444
O11	C27	1.431905
C12	C18	1.391820
C12	C16	1.391013
C13	C19	1.392836
C13	C17	1.389390
C14	C20	1.385413
C14	C22	1.386068
C15	C23	1.387798
C15	C21	1.383143
C16	C20	1.386061
C16	H28	1.082835
C17	C21	1.387111
C17	H29	1.082233
C18	H30	1.082272
C18	C22	1.384948
C19	C23	1.383763
C19	H31	1.082359
C20	H32	1.082063
C21	H33	1.082486
C22	H34	1.082670
C23	H35	1.082682
C24	H37	1.089807
C24	H36	1.090422
C24	H38	1.087008
C25	H39	1.090007
C25	H40	1.090444
C25	H41	1.086961
C26	H44	1.087088
C26	H43	1.089863
C26	H42	1.091008
C27	H47	1.090413
C27	H46	1.087050
C27	H45	1.090152

Solvation input


CPCM Dielectric	-0.03158574Eh
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	-2950.73683866	Eh
Nuclear Repulsion	3298.17400859	Eh
Electronic Energy	-6248.91084726	Eh
One Electron Energy	-10628.31755558	Eh
Two Electron Energy	4379.40670833	Eh
Potential Energy	-5893.29987969	Eh
Kinetic Energy	2942.56304102	Eh
Virial Ratio	2.00277778
Dispersion correction	-0.023319077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17483	0.44243	0.26760
y	8.48585	-7.60989	0.87597
z	-1.24602	0.89199	-0.35403
μ [Debye]			2.49596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73683866	Eh
Final Single Point Energy	-2950.76015774
CPCM Dielectric	-0.03158574	Eh
Nuclear Repulsion	3298.17400859	Eh
Dispersion correction	-0.023319077	Eh

Report data

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