Terbufos_CONF51_octanol

Title:	Terbufos_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391291
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_CONF51_octanol
S	2.049850	-0.824479	-0.952922
S	0.455416	0.697012	1.209391
S	-1.297841	0.531580	-1.725649
P	-1.356777	0.821979	0.179051
O	-2.312750	-0.151145	1.023741
O	-1.881831	2.253115	0.665518
C	3.409687	-1.531730	0.074078
C	3.664099	-2.902234	-0.550015
C	4.663377	-0.673154	-0.028632
C	2.984584	-1.691862	1.526870
C	1.675360	0.741400	-0.157089
C	-2.532546	-1.526773	0.659198
C	-2.937242	2.953520	-0.026054
C	-1.325668	-2.407148	0.878323
C	-4.286297	2.287846	0.102743
H	3.958113	-2.824890	-1.598432
H	4.476555	-3.400448	-0.016784
H	2.785142	-3.546578	-0.490412
H	4.513819	0.327662	0.378642
H	4.996558	-0.571509	-1.061404
H	5.474525	-1.130213	0.543227
H	2.826424	-0.731992	2.019482
H	2.068389	-2.274696	1.619046
H	3.769551	-2.209077	2.083744
H	2.569892	1.191490	0.272817
H	1.317726	1.425101	-0.924941
H	-3.362467	-1.847520	1.287485
H	-2.864860	-1.572815	-0.380301
H	-2.949918	3.942105	0.429963
H	-2.659705	3.072941	-1.075685
H	-0.498930	-2.152942	0.214155
H	-0.972243	-2.358176	1.908297
H	-1.610824	-3.440001	0.672181
H	-5.041197	2.944722	-0.331771
H	-4.333599	1.339518	-0.433069
H	-4.554369	2.116976	1.145389

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	C11	1.795987
S1	C7	1.845018
S2	C11	1.832349
S2	P4	2.088363
S3	P4	1.927612
P4	O6	1.600151
P4	O5	1.604480
O5	C12	1.439984
O6	C13	1.443167
C7	C10	1.522156
C7	C8	1.527252
C7	C9	1.522971
C8	H16	1.091606
C8	H18	1.091466
C8	H17	1.092079
C9	H21	1.092651
C9	H19	1.090813
C9	H20	1.089935
C10	H24	1.092608
C10	H23	1.089773
C10	H22	1.090427
C11	H26	1.088552
C11	H25	1.089765
C12	H28	1.092296
C12	C14	1.509844
C12	H27	1.089216
C13	C15	1.509854
C13	H30	1.092252
C13	H29	1.088766
C14	H33	1.091143
C14	H32	1.090025
C14	H31	1.090521
C15	H36	1.090032
C15	H34	1.090946
C15	H35	1.090256

Solvation input


CPCM Dielectric	-0.01671460Eh
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	-2042.19642926	Eh
Nuclear Repulsion	1712.23132411	Eh
Electronic Energy	-3754.42775337	Eh
One Electron Energy	-6220.17240507	Eh
Two Electron Energy	2465.74465170	Eh
Potential Energy	-4079.15066967	Eh
Kinetic Energy	2036.95424041	Eh
Virial Ratio	2.00257354
Dispersion correction	-0.017973207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18980	-9.87954	0.31026
y	-11.89990	11.66536	-0.23454
z	4.38021	-3.49698	0.88323
μ [Debye]			2.45301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19642926	Eh
Final Single Point Energy	-2042.21440247
CPCM Dielectric	-0.0167146	Eh
Nuclear Repulsion	1712.23132411	Eh
Dispersion correction	-0.017973207	Eh

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