Terbufos_CONF233_octanol

Title:	Terbufos_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391465
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_CONF233_octanol
S	2.103082	0.057417	-0.953916
S	0.072582	-1.685435	0.602674
S	-1.584323	-0.063246	-1.903670
P	-1.293367	-0.233487	-0.003434
O	-2.483667	-0.786815	0.908666
O	-0.887503	1.125289	0.741772
C	3.503944	0.073523	0.246207
C	4.062934	1.488850	0.124668
C	3.029930	-0.179908	1.669211
C	4.562129	-0.942441	-0.161646
C	1.316312	-1.541022	-0.725974
C	-3.733816	-0.086867	1.067805
C	-0.569295	2.360007	0.077595
C	-4.786504	-0.624317	0.130161
C	-1.777949	3.258243	-0.004842
H	4.931936	1.595298	0.777162
H	4.387079	1.714672	-0.893120
H	3.330292	2.240361	0.423348
H	3.865039	-0.037130	2.360108
H	2.667898	-1.198748	1.808021
H	2.231722	0.503653	1.959053
H	5.405273	-0.898832	0.532671
H	4.184329	-1.965968	-0.139749
H	4.942875	-0.744526	-1.163934
H	0.836389	-1.796177	-1.670309
H	2.047492	-2.322707	-0.516708
H	-4.021119	-0.245654	2.107134
H	-3.598841	0.988428	0.929168
H	0.220569	2.816155	0.674115
H	-0.162234	2.161573	-0.913991
H	-4.550612	-0.405298	-0.910509
H	-4.907325	-1.702265	0.241898
H	-5.743362	-0.156137	0.364898
H	-1.488891	4.207194	-0.459179
H	-2.560591	2.819252	-0.624741
H	-2.190762	3.474026	0.981229

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	1.844714
S1	C11	1.796099
S2	P4	2.083587
S2	C11	1.825657
S3	P4	1.929905
P4	O5	1.598409
P4	O6	1.601977
O5	C12	1.441570
O6	C13	1.437677
C7	C9	1.521137
C7	C8	1.526562
C7	C10	1.522591
C8	H18	1.091212
C8	H17	1.091768
C8	H16	1.091899
C9	H19	1.093221
C9	H21	1.090138
C9	H20	1.090124
C10	H23	1.091247
C10	H22	1.093101
C10	H24	1.090284
C11	H26	1.090618
C11	H25	1.089587
C12	H27	1.089936
C12	C14	1.508702
C12	H28	1.092565
C13	H29	1.089859
C13	H30	1.090100
C13	C15	1.508134
C14	H33	1.090812
C14	H31	1.089316
C14	H32	1.090438
C15	H34	1.091093
C15	H35	1.090650
C15	H36	1.090556

Solvation input


CPCM Dielectric	-0.01737232Eh
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	-2042.19747034	Eh
Nuclear Repulsion	1726.18251140	Eh
Electronic Energy	-3768.37998173	Eh
One Electron Energy	-6247.97449041	Eh
Two Electron Energy	2479.59450868	Eh
Potential Energy	-4079.16212753	Eh
Kinetic Energy	2036.96465719	Eh
Virial Ratio	2.00256893
Dispersion correction	-0.018295576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16379	-9.50187	0.66192
y	10.57402	-9.80527	0.76875
z	6.31015	-5.13401	1.17613
μ [Debye]			3.94790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19747034	Eh
Final Single Point Energy	-2042.21576591
CPCM Dielectric	-0.01737232	Eh
Nuclear Repulsion	1726.1825114	Eh
Dispersion correction	-0.018295576	Eh

Report data

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