Terbufos_CONF152_octanol

Title:	Terbufos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391516
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_CONF152_octanol
S	2.102979	0.460609	-0.873433
S	0.196056	-1.846745	-0.037771
S	-1.598496	0.403557	-1.879005
P	-1.323053	-0.415090	-0.153804
O	-2.476150	-1.360265	0.421114
O	-1.100224	0.597735	1.067735
C	3.511704	0.160756	0.278739
C	3.049424	-0.489904	1.574185
C	4.584928	-0.680637	-0.396831
C	4.044334	1.564560	0.556976
C	1.409226	-1.159928	-1.216296
C	-3.874561	-1.133634	0.161717
C	-0.685835	1.968704	0.922786
C	-4.427351	0.074435	0.878015
C	-1.862390	2.906167	1.027438
H	2.685025	-1.505304	1.418673
H	3.889536	-0.549719	2.271251
H	2.255122	0.082696	2.053958
H	4.236476	-1.689211	-0.625109
H	5.445753	-0.784662	0.268634
H	4.930652	-0.222696	-1.323871
H	3.296673	2.193607	1.043622
H	4.907612	1.502046	1.222806
H	4.369089	2.066396	-0.356388
H	0.931495	-1.094552	-2.193244
H	2.187906	-1.919819	-1.291163
H	-4.033036	-1.054338	-0.916142
H	-4.366090	-2.043027	0.504168
H	0.030389	2.147333	1.725035
H	-0.161953	2.110803	-0.022133
H	-5.510603	0.090968	0.750383
H	-4.218298	0.041793	1.947445
H	-4.038902	1.007562	0.471873
H	-2.548661	2.781885	0.189658
H	-2.413306	2.765121	1.957898
H	-1.498771	3.934853	1.007833

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	1.844429
S1	C11	1.795825
S2	C11	1.825492
S2	P4	2.090644
S3	P4	1.929345
P4	O6	1.602381
P4	O5	1.597973
O5	C12	1.440209
O6	C13	1.439543
C7	C8	1.521592
C7	C10	1.527015
C7	C9	1.521889
C8	H18	1.090398
C8	H17	1.093283
C8	H16	1.089958
C9	H20	1.093016
C9	H19	1.091215
C9	H21	1.090247
C10	H22	1.091568
C10	H23	1.092010
C10	H24	1.091576
C11	H26	1.090588
C11	H25	1.089462
C12	H27	1.092329
C12	H28	1.088976
C12	C14	1.509334
C13	H30	1.089732
C13	C15	1.508002
C13	H29	1.090178
C14	H31	1.090870
C14	H32	1.090160
C14	H33	1.089298
C15	H36	1.091237
C15	H35	1.090485
C15	H34	1.090087

Solvation input


CPCM Dielectric	-0.01664705Eh
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	-2042.19651946	Eh
Nuclear Repulsion	1727.35597589	Eh
Electronic Energy	-3769.55249535	Eh
One Electron Energy	-6250.33244268	Eh
Two Electron Energy	2480.77994732	Eh
Potential Energy	-4079.16029056	Eh
Kinetic Energy	2036.96377110	Eh
Virial Ratio	2.00256890
Dispersion correction	-0.018605459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59805	-9.96615	0.63190
y	10.16384	-9.94143	0.22241
z	10.67827	-9.64009	1.03818
μ [Debye]			3.14052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19651946	Eh
Final Single Point Energy	-2042.21512492
CPCM Dielectric	-0.01664705	Eh
Nuclear Repulsion	1727.35597589	Eh
Dispersion correction	-0.018605459	Eh

Report data

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