Temephos_CONF17_octanol

Title:	Temephos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392549
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_CONF17_octanol
S	0.032054	-3.261260	0.706599
S	-4.099996	2.235207	0.821071
S	6.447447	-0.466455	0.340251
P	-5.467056	1.061574	0.173014
P	5.562406	0.838221	-0.747536
O	-5.196560	-0.521350	0.354185
O	3.963495	0.967572	-0.565290
O	-5.813285	1.114364	-1.379507
O	-6.914694	1.188645	0.824049
O	5.991766	2.360289	-0.559637
O	5.654928	0.675105	-2.328492
C	-1.502004	-2.377825	0.589383
C	1.202616	-1.989230	0.314040
C	-3.952847	-1.102657	0.416399
C	3.093483	-0.054806	-0.281024
C	-2.416382	-2.477875	1.630996
C	2.145458	-2.214222	-0.681170
C	-1.828318	-1.639171	-0.545311
C	1.217769	-0.787117	1.016802
C	-3.646352	-1.841832	1.545202
C	3.099394	-1.250909	-0.980187
C	-3.048747	-0.991727	-0.631477
C	2.157242	0.181617	0.716649
C	-6.010368	2.365097	-2.047781
C	-7.073775	1.304180	2.241207
C	6.255997	2.896397	0.740379
C	6.908676	0.398599	-2.962662
H	-2.168847	-3.040947	2.521633
H	2.135458	-3.139145	-1.243113
H	-1.130738	-1.564415	-1.369833
H	0.495110	-0.603041	1.801415
H	-4.358405	-1.914423	2.357474
H	3.810462	-1.434146	-1.775354
H	-3.299868	-0.427878	-1.521150
H	2.168883	1.119156	1.257676
H	-6.163313	2.134385	-3.099055
H	-5.135965	3.008224	-1.945123
H	-6.889981	2.882811	-1.664096
H	-6.683405	0.425910	2.757272
H	-6.577658	2.197545	2.620746
H	-8.141727	1.379678	2.429542
H	6.529234	3.938712	0.596206
H	5.373506	2.845156	1.379224
H	7.082148	2.371745	1.220341
H	6.705781	0.313431	-4.027221
H	7.622382	1.206742	-2.799253
H	7.332661	-0.538685	-2.601745

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	1.772675
S1	C12	1.774128
S2	P4	1.914744
S3	P5	1.915400
P4	O9	1.592372
P4	O8	1.591535
P4	O6	1.616057
P5	O10	1.592591
P5	O11	1.592039
P5	O7	1.614454
O6	C14	1.374267
O7	C15	1.372219
O8	C24	1.431700
O9	C25	1.430731
O10	C26	1.430829
O11	C27	1.431961
C12	C16	1.389624
C12	C18	1.392703
C13	C19	1.392544
C13	C17	1.389250
C14	C20	1.383660
C14	C22	1.388433
C15	C23	1.388450
C15	C21	1.385470
C16	H28	1.082385
C16	C20	1.387349
C17	C21	1.388300
C17	H29	1.082295
C18	C22	1.384216
C18	H30	1.082609
C19	C23	1.382442
C19	H31	1.082468
C20	H32	1.082624
C21	H33	1.082351
C22	H34	1.082823
C23	H35	1.082509
C24	H37	1.090290
C24	H38	1.090395
C24	H36	1.087105
C25	H39	1.090903
C25	H41	1.087056
C25	H40	1.090084
C26	H42	1.087136
C26	H44	1.090022
C26	H43	1.090660
C27	H45	1.087063
C27	H46	1.090492
C27	H47	1.090195

Solvation input


CPCM Dielectric	-0.03168380Eh
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	-2950.73672247	Eh
Nuclear Repulsion	3271.39562080	Eh
Electronic Energy	-6222.13234327	Eh
One Electron Energy	-10574.59952676	Eh
Two Electron Energy	4352.46718349	Eh
Potential Energy	-5893.28837995	Eh
Kinetic Energy	2942.55165748	Eh
Virial Ratio	2.00278162
Dispersion correction	-0.023106033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40596	0.68276	-0.72320
y	8.91269	-7.56141	1.35128
z	-2.26992	1.71238	-0.55755
μ [Debye]			4.14541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73672247	Eh
Final Single Point Energy	-2950.7598285
CPCM Dielectric	-0.0316838	Eh
Nuclear Repulsion	3271.3956208	Eh
Dispersion correction	-0.023106033	Eh

Report data

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