Terbufos_CONF308_octanol

Title:	Terbufos_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391401
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_CONF308_octanol
S	2.091506	0.287102	0.865864
S	-0.664162	-0.708458	1.362879
S	-0.977488	-0.331673	-2.008505
P	-1.659372	0.162466	-0.276726
O	-3.175912	-0.198846	0.060208
O	-1.784008	1.723967	0.031633
C	3.498312	-0.167412	-0.237802
C	3.075529	-0.075589	-1.697163
C	4.567977	0.877086	0.068685
C	4.013224	-1.561166	0.093295
C	0.967244	-1.119802	0.689457
C	-3.853119	-1.340213	-0.499768
C	-0.654787	2.610533	-0.109352
C	-3.490443	-2.638357	0.179437
C	-0.349369	3.265719	1.212953
H	3.925166	-0.305329	-2.345838
H	2.281468	-0.782090	-1.941828
H	2.722265	0.924995	-1.948361
H	5.439393	0.706124	-0.566755
H	4.898730	0.825852	1.107030
H	4.215480	1.891936	-0.126226
H	3.284870	-2.336851	-0.147483
H	4.910292	-1.771505	-0.493607
H	4.274489	-1.654618	1.147483
H	0.854919	-1.429602	-0.350855
H	1.306689	-1.976961	1.271089
H	-4.911436	-1.120882	-0.368669
H	-3.653451	-1.391412	-1.572223
H	0.219133	2.071250	-0.479365
H	-0.931235	3.348180	-0.862794
H	-2.457754	-2.931428	-0.007995
H	-3.650019	-2.589982	1.256685
H	-4.132749	-3.425551	-0.217515
H	-0.050296	2.533460	1.962719
H	0.475924	3.966432	1.082038
H	-1.205232	3.824858	1.592305

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	1.844929
S1	C11	1.809548
S2	P4	2.106480
S2	C11	1.812232
S3	P4	1.925668
P4	O5	1.594981
P4	O6	1.596529
O5	C12	1.440452
O6	C13	1.442573
C7	C8	1.522140
C7	C9	1.526137
C7	C10	1.522271
C8	H16	1.093363
C8	H18	1.090442
C8	H17	1.090659
C9	H21	1.091863
C9	H20	1.090955
C9	H19	1.091961
C10	H24	1.090094
C10	H22	1.090945
C10	H23	1.092441
C11	H26	1.090064
C11	H25	1.091257
C12	H28	1.092084
C12	H27	1.088728
C12	C14	1.509315
C13	H29	1.091546
C13	H30	1.090056
C13	C15	1.506997
C14	H33	1.090781
C14	H31	1.089710
C14	H32	1.090077
C15	H35	1.090526
C15	H34	1.089861
C15	H36	1.090434

Solvation input


CPCM Dielectric	-0.01538983Eh
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	-2042.19725201	Eh
Nuclear Repulsion	1716.74086304	Eh
Electronic Energy	-3758.93811505	Eh
One Electron Energy	-6228.83462171	Eh
Two Electron Energy	2469.89650666	Eh
Potential Energy	-4079.15943526	Eh
Kinetic Energy	2036.96218325	Eh
Virial Ratio	2.00257004
Dispersion correction	-0.018361407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43579	-17.59435	0.84144
y	-1.74466	1.07087	-0.67379
z	-1.27479	1.30980	0.03501
μ [Debye]			2.74143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19725201	Eh
Final Single Point Energy	-2042.21561342
CPCM Dielectric	-0.01538983	Eh
Nuclear Repulsion	1716.74086304	Eh
Dispersion correction	-0.018361407	Eh

Report data

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