Temephos_CONF15_octanol

Title:	Temephos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392567
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_CONF15_octanol
S	-0.074158	-3.759373	0.008167
S	-3.368608	2.192183	0.522787
S	5.228065	0.904145	1.689831
P	-4.976336	1.227529	0.135567
P	5.010364	1.155386	-0.196543
O	-4.911605	-0.377497	0.332331
O	4.461074	-0.105779	-1.042294
O	-5.547823	1.306295	-1.347234
O	-6.271194	1.581825	0.991576
O	3.997457	2.282479	-0.682619
O	6.316679	1.500410	-1.037053
C	-1.493516	-2.702820	0.087256
C	1.239582	-2.606904	-0.282304
C	-3.762230	-1.123249	0.228700
C	3.386240	-0.900102	-0.731613
C	-1.865904	-1.913763	-0.998337
C	1.257687	-1.335953	0.280539
C	-2.274835	-2.704201	1.236168
C	2.312517	-3.018114	-1.067095
C	-2.993259	-1.113845	-0.928041
C	2.317687	-0.474450	0.046350
C	-3.414598	-1.916482	1.307989
C	3.390366	-2.174291	-1.278267
C	-5.617305	2.556611	-2.042576
C	-6.189751	1.765829	2.408730
C	3.903170	3.537431	0.001530
C	7.572441	0.873085	-0.753442
H	-1.273780	-1.915295	-1.904341
H	0.438554	-0.995353	0.900547
H	-1.991268	-3.309128	2.087532
H	2.314299	-3.999136	-1.525361
H	-3.278807	-0.510426	-1.780289
H	2.283584	0.516138	0.478972
H	-4.021473	-1.913264	2.204288
H	4.223310	-2.499344	-1.888645
H	-5.969442	2.333672	-3.046403
H	-4.636002	3.027711	-2.103454
H	-6.318370	3.238046	-1.560241
H	-5.833421	0.863308	2.906914
H	-5.534692	2.600474	2.658486
H	-7.197737	1.985925	2.750989
H	3.619104	3.395948	1.044251
H	4.843439	4.087153	-0.047574
H	3.129889	4.108123	-0.506037
H	7.528467	-0.200672	-0.937674
H	8.300321	1.320371	-1.425502
H	7.877753	1.052407	0.277533

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	1.771573
S1	C12	1.771196
S2	P4	1.914494
S3	P5	1.915443
P4	O9	1.592148
P4	O8	1.591069
P4	O6	1.618337
P5	O11	1.591213
P5	O10	1.591411
P5	O7	1.614791
O6	C14	1.374026
O7	C15	1.372130
O8	C24	1.432347
O9	C25	1.431369
O10	C26	1.432430
O11	C27	1.432100
C12	C16	1.392766
C12	C18	1.389410
C13	C17	1.390121
C13	C19	1.391467
C14	C22	1.383810
C14	C20	1.389048
C15	C21	1.388601
C15	C23	1.386508
C16	H28	1.082338
C16	C20	1.384102
C17	C21	1.385869
C17	H29	1.082311
C18	C22	1.387342
C18	H30	1.082205
C19	C23	1.385059
C19	H31	1.082781
C20	H32	1.082580
C21	H33	1.081476
C22	H34	1.082432
C23	H35	1.082597
C24	H37	1.090228
C24	H38	1.090180
C24	H36	1.086909
C25	H39	1.090735
C25	H40	1.090006
C25	H41	1.087023
C26	H43	1.090280
C26	H42	1.089944
C26	H44	1.086866
C27	H46	1.086986
C27	H47	1.090083
C27	H45	1.090334

Solvation input


CPCM Dielectric	-0.03097364Eh
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	-2950.73565228	Eh
Nuclear Repulsion	3315.37222907	Eh
Electronic Energy	-6266.10788136	Eh
One Electron Energy	-10662.53137676	Eh
Two Electron Energy	4396.42349540	Eh
Potential Energy	-5893.28842393	Eh
Kinetic Energy	2942.55277165	Eh
Virial Ratio	2.00278088
Dispersion correction	-0.023131806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46719	0.75196	-0.71523
y	10.14623	-8.86938	1.27685
z	-1.14216	0.57303	-0.56913
μ [Debye]			3.99137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73565228	Eh
Final Single Point Energy	-2950.75878409
CPCM Dielectric	-0.03097364	Eh
Nuclear Repulsion	3315.37222907	Eh
Dispersion correction	-0.023131806	Eh

Report data

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