Terbufos_CONF215_octanol

Title:	Terbufos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF215_octanol
S	2.137921	-0.435856	-0.860555
S	-0.001566	-0.644411	1.358044
S	-1.359044	-0.217724	-1.746718
P	-1.571125	0.023818	0.154978
O	-2.791051	-0.743852	0.848956
O	-1.856624	1.523759	0.644715
C	3.679999	-0.273852	0.137886
C	4.520803	0.722320	-0.655268
C	3.390251	0.278327	1.526455
C	4.401323	-1.611537	0.227227
C	1.083792	-1.481797	0.144824
C	-4.141527	-0.535885	0.380136
C	-1.295316	2.684319	0.007301
C	-4.918460	-1.811437	0.573461
C	0.149847	2.914199	0.377740
H	4.031546	1.694927	-0.732914
H	5.479381	0.873163	-0.154336
H	4.731370	0.366044	-1.665561
H	2.841044	1.219044	1.482419
H	4.332229	0.464340	2.048742
H	2.819314	-0.419839	2.139904
H	3.808949	-2.367399	0.747346
H	4.650702	-2.000745	-0.761287
H	5.333109	-1.494960	0.787563
H	0.465066	-2.076783	-0.524904
H	1.672620	-2.184494	0.735930
H	-4.580598	0.285632	0.949019
H	-4.135000	-0.250636	-0.675040
H	-1.411405	2.596310	-1.075440
H	-1.918483	3.513093	0.341795
H	-5.948049	-1.656814	0.246637
H	-4.498935	-2.628396	-0.015950
H	-4.944263	-2.112922	1.621238
H	0.805175	2.140135	-0.024192
H	0.469736	3.869932	-0.040285
H	0.285749	2.960793	1.458583

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	C7	1.844216
S1	C11	1.793312
S2	P4	2.087442
S2	C11	1.830606
S3	P4	1.928670
P4	O6	1.603488
P4	O5	1.599732
O5	C12	1.444586
O6	C13	1.438146
C7	C9	1.522163
C7	C8	1.525911
C7	C10	1.522397
C8	H18	1.091771
C8	H16	1.091497
C8	H17	1.092043
C9	H20	1.093027
C9	H19	1.090191
C9	H21	1.090745
C10	H23	1.091253
C10	H22	1.092135
C10	H24	1.093523
C11	H26	1.090829
C11	H25	1.088745
C12	C14	1.505999
C12	H28	1.093072
C12	H27	1.091468
C13	C15	1.509492
C13	H29	1.092497
C13	H30	1.089536
C14	H33	1.090594
C14	H31	1.091227
C14	H32	1.091251
C15	H35	1.091100
C15	H36	1.090349
C15	H34	1.090953

Solvation input


CPCM Dielectric	-0.01706559Eh
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	-2042.19798040	Eh
Nuclear Repulsion	1704.18604593	Eh
Electronic Energy	-3746.38402633	Eh
One Electron Energy	-6204.06737096	Eh
Two Electron Energy	2457.68334463	Eh
Potential Energy	-4079.15161793	Eh
Kinetic Energy	2036.95363753	Eh
Virial Ratio	2.00257460
Dispersion correction	-0.017475477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79471	-14.35968	0.43504
y	3.61832	-3.18237	0.43595
z	4.54595	-3.57770	0.96825
μ [Debye]			2.91678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1979804	Eh
Final Single Point Energy	-2042.21545588
CPCM Dielectric	-0.01706559	Eh
Nuclear Repulsion	1704.18604593	Eh
Dispersion correction	-0.017475477	Eh

Report data

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