Temephos_CONF519_octanol

Title:	Temephos_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392410
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_CONF519_octanol
S	-0.015245	-3.497976	-0.904643
S	-5.272915	1.056963	-1.437185
S	3.351972	2.182639	0.248799
P	-5.042584	1.210193	0.457615
P	4.961167	1.217484	-0.112944
O	-4.325227	-0.034465	1.200090
O	4.887601	-0.382047	0.184902
O	-6.357512	1.355018	1.342043
O	-4.153915	2.411935	1.005122
O	5.436468	1.361196	-1.619113
O	6.280781	1.580155	0.698990
C	-1.271723	-2.412527	-0.284971
C	1.451916	-2.563653	-0.571406
C	-3.312379	-0.790792	0.660207
C	3.747679	-1.104876	-0.081816
C	-1.189778	-1.030219	-0.421442
C	1.774825	-2.186431	0.729877
C	-2.390855	-2.975251	0.319065
C	2.298607	-2.225327	-1.619181
C	-2.198501	-0.216023	0.064356
C	2.913432	-1.440797	0.974517
C	-3.419768	-2.166425	0.775670
C	3.456952	-1.500094	-1.376296
C	-7.537214	0.606506	1.030964
C	-4.305810	3.740857	0.493479
C	6.653975	0.784241	-2.113045
C	6.282506	1.622325	2.129629
H	-0.331734	-0.572012	-0.895777
H	1.126148	-2.455650	1.553468
H	-2.466233	-4.048152	0.442823
H	2.052392	-2.511532	-2.633475
H	-2.098455	0.858052	-0.021557
H	3.159146	-1.129032	1.981457
H	-4.291531	-2.605496	1.243750
H	4.115712	-1.239822	-2.195214
H	-7.338703	-0.465764	1.013614
H	-7.951607	0.913753	0.070934
H	-8.255915	0.820985	1.817779
H	-3.572907	4.356035	1.009419
H	-4.111063	3.773408	-0.578602
H	-5.303947	4.131035	0.694815
H	6.543681	0.702676	-3.191552
H	7.499263	1.433249	-1.887568
H	6.838910	-0.209029	-1.703899
H	6.133434	0.628557	2.552844
H	7.258058	1.995525	2.430352
H	5.510806	2.296017	2.503597

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	1.771036
S1	C12	1.772267
S2	P4	1.914889
S3	P5	1.910992
P4	O9	1.591754
P4	O8	1.591296
P4	O6	1.617110
P5	O10	1.585910
P5	O11	1.591273
P5	O7	1.628688
O6	C14	1.374542
O7	C15	1.375879
O8	C24	1.431341
O9	C25	1.432091
O10	C26	1.434981
O11	C27	1.431261
C12	C16	1.391443
C12	C18	1.390674
C13	C19	1.388950
C13	C17	1.392804
C14	C22	1.384641
C14	C20	1.387848
C15	C21	1.387318
C15	C23	1.384340
C16	H28	1.082214
C16	C20	1.384354
C17	C21	1.382839
C17	H29	1.082388
C18	H30	1.082642
C18	C22	1.386128
C19	C23	1.388063
C19	H31	1.082279
C20	H32	1.082140
C21	H33	1.082359
C22	H34	1.082522
C23	H35	1.082743
C24	H38	1.087019
C24	H37	1.089853
C24	H36	1.090629
C25	H41	1.090437
C25	H39	1.087099
C25	H40	1.090112
C26	H44	1.090040
C26	H42	1.087196
C26	H43	1.089295
C27	H46	1.086929
C27	H47	1.090520
C27	H45	1.090371

Solvation input


CPCM Dielectric	-0.03384713Eh
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	-2950.73648787	Eh
Nuclear Repulsion	3323.75240996	Eh
Electronic Energy	-6274.48889782	Eh
One Electron Energy	-10679.45296599	Eh
Two Electron Energy	4404.96406817	Eh
Potential Energy	-5893.29996858	Eh
Kinetic Energy	2942.56348071	Eh
Virial Ratio	2.00277751
Dispersion correction	-0.024047260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25570	-2.82965	1.42604
y	3.90611	-4.05447	-0.14835
z	3.69302	-2.65906	1.03396
μ [Debye]			4.49308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73648787	Eh
Final Single Point Energy	-2950.76053513
CPCM Dielectric	-0.03384713	Eh
Nuclear Repulsion	3323.75240996	Eh
Dispersion correction	-0.024047260	Eh

Report data

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