Terbufos_CONF232_octanol

Title:	Terbufos_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391466
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_CONF232_octanol
S	1.708828	-1.470043	-0.807084
S	0.865797	1.433661	-0.088921
S	-1.779625	0.152301	-1.806577
P	-1.095345	0.744879	-0.103650
O	-1.119466	-0.310845	1.089416
O	-1.843180	1.989007	0.578231
C	3.034337	-1.631795	0.466345
C	4.351001	-1.063302	-0.040744
C	2.633377	-0.976856	1.781655
C	3.153858	-3.141991	0.656747
C	1.661429	0.266594	-1.250705
C	-2.274972	-1.142456	1.335846
C	-2.214429	3.150620	-0.191248
C	-1.958256	-2.579582	1.013274
C	-3.704721	3.180334	-0.414045
H	4.311856	0.019658	-0.167459
H	5.143394	-1.268611	0.683396
H	4.643441	-1.508465	-0.992433
H	3.378932	-1.208203	2.547177
H	1.667043	-1.338790	2.134372
H	2.575023	0.107667	1.700675
H	3.914872	-3.353601	1.410778
H	2.217270	-3.583846	1.002873
H	3.449289	-3.647784	-0.263935
H	2.659630	0.671861	-1.417985
H	1.130265	0.323700	-2.201090
H	-2.515305	-1.017164	2.391783
H	-3.135448	-0.795490	0.759277
H	-1.883701	4.013602	0.386940
H	-1.680087	3.170726	-1.144311
H	-2.805668	-3.206404	1.293840
H	-1.773369	-2.718505	-0.051635
H	-1.085917	-2.929489	1.566556
H	-4.035184	2.330266	-1.011159
H	-4.250208	3.177813	0.530210
H	-3.970553	4.091990	-0.950883

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	1.845199
S1	C11	1.793029
S2	C11	1.828884
S2	P4	2.078633
S3	P4	1.928561
P4	O6	1.603768
P4	O5	1.593280
O5	C12	1.444818
O6	C13	1.441967
C7	C10	1.526837
C7	C8	1.521160
C7	C9	1.523074
C8	H17	1.092894
C8	H16	1.091051
C8	H18	1.090598
C9	H19	1.093342
C9	H21	1.089107
C9	H20	1.090508
C10	H23	1.091896
C10	H22	1.092009
C10	H24	1.091220
C11	H25	1.090243
C11	H26	1.090242
C12	H27	1.090166
C12	H28	1.092353
C12	C14	1.506550
C13	H29	1.090147
C13	C15	1.507147
C13	H30	1.092820
C14	H32	1.089731
C14	H33	1.090656
C14	H31	1.090748
C15	H36	1.090861
C15	H34	1.090122
C15	H35	1.090495

Solvation input


CPCM Dielectric	-0.01682587Eh
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	-2042.19906714	Eh
Nuclear Repulsion	1722.64302242	Eh
Electronic Energy	-3764.84208956	Eh
One Electron Energy	-6241.12990703	Eh
Two Electron Energy	2476.28781747	Eh
Potential Energy	-4079.16565366	Eh
Kinetic Energy	2036.96658652	Eh
Virial Ratio	2.00256876
Dispersion correction	-0.018018238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82874	-7.24860	0.58014
y	-8.62079	9.05021	0.42942
z	8.84297	-7.88938	0.95358
μ [Debye]			3.03986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19906714	Eh
Final Single Point Energy	-2042.21708538
CPCM Dielectric	-0.01682587	Eh
Nuclear Repulsion	1722.64302242	Eh
Dispersion correction	-0.018018238	Eh

Report data

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