Terbufos_CONF262_octanol

Title:	Terbufos_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391439
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_CONF262_octanol
S	2.111599	-0.014643	-0.994163
S	0.038283	-1.673052	0.618757
S	-1.629084	0.009110	-1.843513
P	-1.272761	-0.157523	0.045872
O	-2.461447	-0.642431	0.998090
O	-0.775604	1.186010	0.763466
C	3.447844	0.030347	0.274719
C	4.242269	1.279369	-0.100710
C	2.881424	0.177846	1.680218
C	4.335807	-1.201277	0.176345
C	1.249375	-1.568147	-0.743720
C	-3.740348	0.028642	0.994028
C	-0.477867	2.415913	0.079588
C	-4.760807	-0.773164	0.226371
C	-1.688211	3.313725	0.023265
H	5.060807	1.416568	0.608755
H	4.677232	1.201246	-1.098434
H	3.624629	2.179055	-0.067653
H	2.318731	-0.701148	1.991532
H	2.222770	1.043108	1.760616
H	3.700408	0.312492	2.391731
H	3.810355	-2.114823	0.458148
H	4.734737	-1.333615	-0.829853
H	5.181077	-1.098615	0.861315
H	0.727587	-1.780200	-1.676930
H	1.940330	-2.393715	-0.571610
H	-4.025076	0.128722	2.040976
H	-3.651054	1.037049	0.583485
H	0.326341	2.877316	0.652243
H	-0.095665	2.207734	-0.920027
H	-4.868284	-1.778991	0.632737
H	-5.730851	-0.280052	0.298364
H	-4.499958	-0.849235	-0.828648
H	-1.407767	4.266569	-0.428316
H	-2.481517	2.879727	-0.586308
H	-2.084093	3.520735	1.018114

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	1.843268
S1	C11	1.794304
S2	P4	2.084193
S2	C11	1.825950
S3	P4	1.929899
P4	O5	1.598383
P4	O6	1.602244
O5	C12	1.444279
O6	C13	1.438401
C7	C8	1.527126
C7	C9	1.522503
C7	C10	1.521530
C8	H16	1.091865
C8	H17	1.091215
C8	H18	1.091791
C9	H21	1.093213
C9	H20	1.090398
C9	H19	1.089114
C10	H22	1.090907
C10	H24	1.092797
C10	H23	1.090455
C11	H26	1.090231
C11	H25	1.090005
C12	H27	1.089581
C12	C14	1.507822
C12	H28	1.092430
C13	H29	1.089760
C13	H30	1.090251
C13	C15	1.508036
C14	H32	1.090563
C14	H33	1.089447
C14	H31	1.090125
C15	H34	1.091094
C15	H35	1.090536
C15	H36	1.090550

Solvation input


CPCM Dielectric	-0.01698175Eh
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	-2042.19729405	Eh
Nuclear Repulsion	1730.31618609	Eh
Electronic Energy	-3772.51348015	Eh
One Electron Energy	-6256.24001909	Eh
Two Electron Energy	2483.72653894	Eh
Potential Energy	-4079.17123113	Eh
Kinetic Energy	2036.97393708	Eh
Virial Ratio	2.00256427
Dispersion correction	-0.018514441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90544	-9.28662	0.61882
y	9.92825	-9.19662	0.73163
z	6.20057	-5.14148	1.05908
μ [Debye]			3.63032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19729405	Eh
Final Single Point Energy	-2042.21580849
CPCM Dielectric	-0.01698175	Eh
Nuclear Repulsion	1730.31618609	Eh
Dispersion correction	-0.018514441	Eh

Report data

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