Temephos_CONF90_octanol

Title:	Temephos_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392255
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_CONF90_octanol
S	-0.023399	-4.010565	0.141019
S	-3.171576	1.937802	-1.169972
S	4.268234	1.246059	1.827231
P	-4.492830	1.368337	0.092313
P	4.510538	1.146931	-0.071146
O	-4.559232	-0.220184	0.387690
O	4.527040	-0.333435	-0.727154
O	-6.016414	1.670105	-0.256267
O	-4.390866	1.927106	1.578983
O	3.413173	1.854139	-0.979875
O	5.868837	1.726222	-0.660880
C	-1.353678	-2.838581	0.208802
C	1.345787	-2.917803	-0.135265
C	-3.472007	-1.059758	0.331082
C	3.469870	-1.196862	-0.528063
C	-2.485744	-3.046640	-0.569131
C	1.352415	-2.056238	-1.228886
C	-1.295257	-1.736150	1.057139
C	2.424526	-2.933683	0.739296
C	-3.549120	-2.157237	-0.507893
C	2.408064	-1.183628	-1.421193
C	-2.347023	-0.839172	1.113976
C	3.496612	-2.074731	0.540987
C	-6.511414	1.523505	-1.591788
C	-4.215252	3.325719	1.829211
C	2.847680	3.117950	-0.613700
C	7.108403	1.594603	0.042804
H	-2.539352	-3.893177	-1.241460
H	0.525240	-2.051999	-1.927121
H	-0.424317	-1.567187	1.677376
H	2.427001	-3.600152	1.591986
H	-4.427771	-2.313703	-1.120529
H	2.410404	-0.510078	-2.268145
H	-2.292520	0.008717	1.784761
H	4.335710	-2.080548	1.223887
H	-6.392239	0.500769	-1.950732
H	-6.007092	2.208257	-2.273304
H	-7.570179	1.766376	-1.557949
H	-4.125678	3.439041	2.906501
H	-3.309238	3.700172	1.352276
H	-5.074187	3.899504	1.480245
H	3.613068	3.891702	-0.549777
H	2.142297	3.379323	-1.398250
H	2.319331	3.049169	0.336760
H	7.858951	2.102974	-0.556688
H	7.053893	2.064496	1.024469
H	7.391054	0.547952	0.156344

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	1.773452
S1	C12	1.774199
S2	P4	1.913992
S3	P5	1.916344
P4	O9	1.591480
P4	O8	1.591817
P4	O6	1.617113
P5	O10	1.590642
P5	O11	1.590076
P5	O7	1.619291
O6	C14	1.374826
O7	C15	1.379403
O8	C24	1.431829
O9	C25	1.431633
O10	C26	1.432161
O11	C27	1.431439
C12	C16	1.389259
C12	C18	1.392280
C13	C19	1.388808
C13	C17	1.392245
C14	C22	1.388226
C14	C20	1.383577
C15	C23	1.383560
C15	C21	1.387548
C16	H28	1.082370
C16	C20	1.387644
C17	C21	1.383049
C17	H29	1.082483
C18	H30	1.082487
C18	C22	1.383478
C19	H31	1.082251
C19	C23	1.387982
C20	H32	1.082512
C21	H33	1.082129
C22	H34	1.082515
C23	H35	1.081883
C24	H36	1.090428
C24	H38	1.086791
C24	H37	1.089812
C25	H40	1.090203
C25	H39	1.086931
C25	H41	1.090310
C26	H42	1.090228
C26	H43	1.086922
C26	H44	1.089614
C27	H47	1.090074
C27	H46	1.089696
C27	H45	1.086809

Solvation input


CPCM Dielectric	-0.03012648Eh
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	-2950.73586491	Eh
Nuclear Repulsion	3379.16769389	Eh
Electronic Energy	-6329.90355880	Eh
One Electron Energy	-10790.32942544	Eh
Two Electron Energy	4460.42586665	Eh
Potential Energy	-5893.31898511	Eh
Kinetic Energy	2942.58312020	Eh
Virial Ratio	2.00277061
Dispersion correction	-0.023678962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20321	1.66383	-0.53938
y	11.58501	-10.13574	1.44927
z	-1.48433	1.04302	-0.44131
μ [Debye]			4.08753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73586491	Eh
Final Single Point Energy	-2950.75954387
CPCM Dielectric	-0.03012648	Eh
Nuclear Repulsion	3379.16769389	Eh
Dispersion correction	-0.023678962	Eh

Report data

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