Terbufos_CONF448_octanol

Title:	Terbufos_CONF448_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391317
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_CONF448_octanol
S	3.053841	0.209182	-0.868793
S	0.383690	0.963538	0.240471
S	-2.146944	0.129909	-1.898784
P	-1.543236	0.246498	-0.070814
O	-1.499735	-1.131658	0.741756
O	-2.395465	1.187150	0.905485
C	3.671874	-1.033664	0.349101
C	3.491557	-2.444023	-0.194257
C	5.157585	-0.707672	0.472565
C	2.982984	-0.879179	1.696343
C	1.286349	-0.092471	-0.958664
C	-2.433789	-2.203783	0.509878
C	-3.118543	2.348200	0.455158
C	-3.818497	-1.896470	1.023068
C	-2.215071	3.522234	0.170218
H	3.992070	-2.571564	-1.154182
H	3.918372	-3.164914	0.507141
H	2.440762	-2.708526	-0.321207
H	5.322854	0.300672	0.854430
H	5.676121	-0.799624	-0.483404
H	5.625094	-1.406461	1.168949
H	3.099967	0.128036	2.096067
H	1.916643	-1.100227	1.642135
H	3.424070	-1.577858	2.411426
H	0.959022	0.168523	-1.963917
H	1.052480	-1.142245	-0.786239
H	-2.453746	-2.441170	-0.555807
H	-2.005954	-3.056196	1.036193
H	-3.711518	2.087470	-0.423619
H	-3.806365	2.577057	1.268052
H	-4.434711	-2.791104	0.926473
H	-3.802973	-1.614029	2.075734
H	-4.301700	-1.102517	0.453337
H	-2.830829	4.391857	-0.062280
H	-1.596921	3.773543	1.032269
H	-1.564505	3.341086	-0.685646

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	1.846591
S1	C11	1.795299
S2	C11	1.835177
S2	P4	2.079444
S3	P4	1.928608
P4	O6	1.601337
P4	O5	1.600461
O5	C12	1.440721
O6	C13	1.440025
C7	C9	1.526057
C7	C10	1.521018
C7	C8	1.522125
C8	H17	1.092618
C8	H16	1.090062
C8	H18	1.090985
C9	H19	1.090822
C9	H20	1.091426
C9	H21	1.091706
C10	H22	1.089930
C10	H24	1.092727
C10	H23	1.090360
C11	H25	1.088942
C11	H26	1.089243
C12	H27	1.091987
C12	H28	1.089338
C12	C14	1.508384
C13	H30	1.089161
C13	C15	1.508578
C13	H29	1.091718
C14	H32	1.090009
C14	H31	1.090605
C14	H33	1.090156
C15	H36	1.090208
C15	H34	1.090622
C15	H35	1.090136

Solvation input


CPCM Dielectric	-0.01645076Eh
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	-2042.20027621	Eh
Nuclear Repulsion	1679.57167747	Eh
Electronic Energy	-3721.77195368	Eh
One Electron Energy	-6154.37376443	Eh
Two Electron Energy	2432.60181074	Eh
Potential Energy	-4079.16533690	Eh
Kinetic Energy	2036.96506069	Eh
Virial Ratio	2.00257011
Dispersion correction	-0.016963567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88243	-8.12280	-0.24037
y	-8.48079	7.53902	-0.94177
z	8.99111	-7.90629	1.08481
μ [Debye]			3.70224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20027621	Eh
Final Single Point Energy	-2042.21723978
CPCM Dielectric	-0.01645076	Eh
Nuclear Repulsion	1679.57167747	Eh
Dispersion correction	-0.016963567	Eh

Report data

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