Temephos_CONF243_octanol

Title:	Temephos_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392507
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_CONF243_octanol
S	-0.011533	-3.338277	-0.569645
S	-6.480081	-0.740491	-0.277221
S	3.960778	2.327568	-0.880314
P	-5.627745	0.679989	0.674491
P	5.346831	1.185269	-0.215007
O	-4.044927	0.884495	0.360227
O	5.119305	-0.404891	-0.392529
O	-5.737876	0.529960	2.250796
O	-6.138805	2.168788	0.439342
O	6.796432	1.342689	-0.854747
O	5.675632	1.250208	1.340308
C	-1.212831	-2.068028	-0.278504
C	1.493767	-2.403422	-0.509022
C	-3.146523	-0.132916	0.162836
C	3.897256	-1.031732	-0.414226
C	-1.292251	-0.955572	-1.111948
C	1.783530	-1.571128	0.568714
C	-2.113610	-2.205153	0.769542
C	2.422193	-2.550030	-1.532148
C	-2.253535	0.013511	-0.890079
C	2.979613	-0.876217	0.616114
C	-3.087338	-1.241517	0.992980
C	3.628036	-1.865631	-1.485290
C	-5.152542	1.468649	3.166125
C	-6.352720	2.678140	-0.881759
C	6.967596	1.452293	-2.271476
C	5.831034	2.505610	2.010864
H	-0.603009	-0.839717	-1.938414
H	1.075516	-1.457395	1.379624
H	-2.056832	-3.060577	1.430024
H	2.205892	-3.187997	-2.379269
H	-2.313651	0.881146	-1.534517
H	3.195864	-0.241831	1.465970
H	-3.763384	-1.360139	1.829679
H	4.350250	-1.976204	-2.284022
H	-5.230713	1.023370	4.154593
H	-5.697929	2.411757	3.156616
H	-4.101352	1.649705	2.942619
H	-7.019568	2.028719	-1.449464
H	-6.815750	3.654909	-0.768305
H	-5.409497	2.788647	-1.417646
H	6.616197	0.555480	-2.782956
H	6.442868	2.322998	-2.664542
H	8.034002	1.565894	-2.447244
H	5.950479	2.280307	3.067475
H	6.715455	3.033795	1.654620
H	4.951747	3.135810	1.875934

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	1.773008
S1	C12	1.772403
S2	P4	1.910496
S3	P5	1.915365
P4	O6	1.626621
P4	O9	1.591540
P4	O8	1.587254
P5	O11	1.591016
P5	O10	1.592291
P5	O7	1.616135
O6	C14	1.371575
O7	C15	1.373610
O8	C24	1.435820
O9	C25	1.431959
O10	C26	1.431234
O11	C27	1.431722
C12	C16	1.392298
C12	C18	1.388743
C13	C19	1.389336
C13	C17	1.392189
C14	C22	1.386232
C14	C20	1.388344
C15	C21	1.388472
C15	C23	1.383852
C16	H28	1.082369
C16	C20	1.382901
C17	C21	1.384111
C17	H29	1.082494
C18	C22	1.388044
C18	H30	1.082225
C19	C23	1.387319
C19	H31	1.082313
C20	H32	1.082453
C21	H33	1.082343
C22	H34	1.082208
C23	H35	1.082494
C24	H36	1.086947
C24	H38	1.089833
C24	H37	1.089491
C25	H41	1.090439
C25	H40	1.086898
C25	H39	1.090286
C26	H42	1.090581
C26	H44	1.086748
C26	H43	1.089939
C27	H46	1.089995
C27	H45	1.086948
C27	H47	1.090185

Solvation input


CPCM Dielectric	-0.03333293Eh
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	-2950.73650974	Eh
Nuclear Repulsion	3285.53198201	Eh
Electronic Energy	-6236.26849174	Eh
One Electron Energy	-10602.46427041	Eh
Two Electron Energy	4366.19577866	Eh
Potential Energy	-5893.29128031	Eh
Kinetic Energy	2942.55477058	Eh
Virial Ratio	2.00278049
Dispersion correction	-0.023584215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61028	-4.76927	1.84101
y	12.59952	-10.34955	2.24996
z	2.79483	-2.11637	0.67846
μ [Debye]			7.58801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73650974	Eh
Final Single Point Energy	-2950.76009395
CPCM Dielectric	-0.03333293	Eh
Nuclear Repulsion	3285.53198201	Eh
Dispersion correction	-0.023584215	Eh

Report data

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