Terbufos_CONF228_octanol

Title:	Terbufos_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391471
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_CONF228_octanol
S	2.061775	-0.024322	-0.958239
S	-0.029284	-1.475519	0.809473
S	-1.645727	0.001057	-1.798877
P	-1.360426	-0.040747	0.108565
O	-2.642038	-0.358687	1.017890
O	-0.843979	1.302623	0.795016
C	3.505784	-0.010282	0.187608
C	4.168309	1.338464	-0.083719
C	3.067575	-0.091529	1.642127
C	4.465536	-1.141206	-0.154269
C	1.176094	-1.534671	-0.566727
C	-3.555025	-1.420842	0.680747
C	-1.312528	2.600347	0.366449
C	-4.848180	-0.852023	0.154718
C	-0.260233	3.298158	-0.457107
H	3.510260	2.171680	0.168283
H	5.068636	1.431306	0.526984
H	4.467930	1.445394	-1.128083
H	2.333570	0.676378	1.887519
H	3.935634	0.050388	2.291397
H	2.636182	-1.061832	1.889143
H	5.342884	-1.095211	0.496070
H	4.013676	-2.124088	-0.010525
H	4.809734	-1.075967	-1.186775
H	0.641195	-1.833927	-1.467326
H	1.856065	-2.348052	-0.311359
H	-3.106497	-2.102441	-0.046246
H	-3.715850	-1.984196	1.600079
H	-2.247534	2.510950	-0.190645
H	-1.528084	3.152294	1.281250
H	-5.549246	-1.664856	-0.037732
H	-5.309643	-0.177042	0.876351
H	-4.693341	-0.311800	-0.779172
H	0.679129	3.388440	0.089192
H	-0.069265	2.770900	-1.390934
H	-0.604415	4.304427	-0.699939

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	1.843454
S1	C11	1.794120
S2	P4	2.078890
S2	C11	1.830399
S3	P4	1.929114
P4	O6	1.594546
P4	O5	1.603274
O5	C12	1.440619
O6	C13	1.444748
C7	C8	1.526982
C7	C9	1.521267
C7	C10	1.522167
C8	H18	1.091743
C8	H16	1.091230
C8	H17	1.091864
C9	H21	1.090232
C9	H20	1.093260
C9	H19	1.090258
C10	H23	1.091282
C10	H24	1.090320
C10	H22	1.093067
C11	H25	1.089380
C11	H26	1.090487
C12	H28	1.090139
C12	H27	1.092828
C12	C14	1.507485
C13	H29	1.092054
C13	H30	1.089941
C13	C15	1.507484
C14	H33	1.089939
C14	H31	1.090517
C14	H32	1.090551
C15	H35	1.089267
C15	H36	1.090874
C15	H34	1.090410

Solvation input


CPCM Dielectric	-0.01700069Eh
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	-2042.19886172	Eh
Nuclear Repulsion	1723.17106989	Eh
Electronic Energy	-3765.36993161	Eh
One Electron Energy	-6242.19971309	Eh
Two Electron Energy	2476.82978148	Eh
Potential Energy	-4079.16809627	Eh
Kinetic Energy	2036.96923455	Eh
Virial Ratio	2.00256736
Dispersion correction	-0.017822827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59156	-12.14064	0.45091
y	5.95358	-6.19170	-0.23812
z	3.92564	-2.94939	0.97625
μ [Debye]			2.79955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19886172	Eh
Final Single Point Energy	-2042.21668455
CPCM Dielectric	-0.01700069	Eh
Nuclear Repulsion	1723.17106989	Eh
Dispersion correction	-0.017822827	Eh

Report data

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