Terbufos_CONF198_octanol

Title:	Terbufos_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391490
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_CONF198_octanol
S	1.736304	-1.464099	-0.784676
S	0.540692	1.175544	0.352722
S	-1.888550	0.195383	-1.829628
P	-1.470542	0.712720	-0.020267
O	-1.950356	-0.252206	1.155902
O	-2.194101	2.019770	0.545009
C	3.184139	-1.607416	0.355217
C	4.325505	-0.701025	-0.079862
C	2.783502	-1.316967	1.794914
C	3.598029	-3.070606	0.217483
C	1.430946	0.291376	-0.975075
C	-1.316763	-1.500293	1.484494
C	-2.326795	3.211040	-0.253909
C	-1.791507	-2.639329	0.618657
C	-3.779256	3.457165	-0.568586
H	4.595864	-0.860032	-1.124560
H	4.094776	0.356158	0.058369
H	5.207835	-0.912345	0.529310
H	3.642546	-1.471876	2.453266
H	1.984668	-1.979014	2.130924
H	2.448444	-0.288778	1.930502
H	3.926823	-3.306914	-0.795484
H	4.428815	-3.278570	0.894973
H	2.785225	-3.750805	0.479770
H	2.359274	0.845504	-1.110234
H	0.858233	0.408057	-1.895921
H	-0.230689	-1.392486	1.425682
H	-1.573397	-1.674881	2.529012
H	-1.905572	4.025376	0.335979
H	-1.739339	3.132577	-1.172053
H	-1.478648	-2.524472	-0.418291
H	-1.360538	-3.568214	0.995111
H	-2.877112	-2.739029	0.647601
H	-4.194615	2.658986	-1.184089
H	-4.375959	3.542722	0.340216
H	-3.877103	4.393226	-1.119848

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	1.848275
S1	C11	1.791979
S2	C11	1.826842
S2	P4	2.097234
S3	P4	1.927733
P4	O6	1.597327
P4	O5	1.595204
O5	C12	1.437753
O6	C13	1.440487
C7	C9	1.522366
C7	C10	1.526827
C7	C8	1.521037
C8	H17	1.090862
C8	H18	1.092819
C8	H16	1.090766
C9	H21	1.089872
C9	H19	1.093335
C9	H20	1.090571
C10	H24	1.091840
C10	H22	1.090894
C10	H23	1.091992
C11	H25	1.089550
C11	H26	1.090675
C12	H27	1.092995
C12	H28	1.089660
C12	C14	1.507468
C13	H29	1.090202
C13	C15	1.506400
C13	H30	1.092817
C14	H32	1.090999
C14	H31	1.089190
C14	H33	1.090558
C15	H36	1.090722
C15	H34	1.090164
C15	H35	1.090548

Solvation input


CPCM Dielectric	-0.01690714Eh
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	-2042.19733574	Eh
Nuclear Repulsion	1710.78948858	Eh
Electronic Energy	-3752.98682432	Eh
One Electron Energy	-6216.85437400	Eh
Two Electron Energy	2463.86754968	Eh
Potential Energy	-4079.16218528	Eh
Kinetic Energy	2036.96484954	Eh
Virial Ratio	2.00256877
Dispersion correction	-0.018227638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03402	-12.34145	1.69257
y	-7.97776	8.25692	0.27916
z	6.24413	-5.33048	0.91366
μ [Debye]			4.94017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19733574	Eh
Final Single Point Energy	-2042.21556338
CPCM Dielectric	-0.01690714	Eh
Nuclear Repulsion	1710.78948858	Eh
Dispersion correction	-0.018227638	Eh

Report data

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