Terbufos_CONF517_octanol

Title:	Terbufos_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391286
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_CONF517_octanol
S	1.598849	-1.537064	0.431487
S	-0.316329	0.384537	1.612801
S	-0.245020	1.526867	-1.589919
P	-1.339481	0.810583	-0.176833
O	-2.246699	-0.449956	-0.534182
O	-2.532381	1.715490	0.379744
C	3.222183	-1.462733	-0.439311
C	3.461689	-2.897155	-0.899813
C	3.147697	-0.537247	-1.644761
C	4.319603	-1.023375	0.520135
C	1.389260	0.145767	1.054826
C	-1.717783	-1.617408	-1.198447
C	-2.298144	3.063250	0.831205
C	-1.939779	-2.832186	-0.335588
C	-3.614633	3.794783	0.845918
H	3.505505	-3.593186	-0.060725
H	2.683106	-3.237226	-1.585126
H	4.414872	-2.956196	-1.429517
H	2.970415	0.500672	-1.362098
H	2.356878	-0.837528	-2.331648
H	4.095565	-0.565534	-2.188981
H	4.171805	-0.001688	0.874111
H	4.377855	-1.678561	1.390104
H	5.288486	-1.051036	0.014615
H	2.005478	0.331229	1.934840
H	1.623358	0.897228	0.300635
H	-2.248422	-1.703063	-2.147004
H	-0.656418	-1.488676	-1.419283
H	-1.857680	3.030937	1.830021
H	-1.587911	3.559389	0.165260
H	-1.569579	-3.714922	-0.858405
H	-1.403078	-2.754670	0.609945
H	-2.997884	-2.989526	-0.124215
H	-4.046918	3.863730	-0.152393
H	-4.335701	3.315392	1.508444
H	-3.451403	4.809312	1.210684

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	1.843645
S1	C11	1.806765
S2	P4	2.105029
S2	C11	1.810354
S3	P4	1.925544
P4	O6	1.597387
P4	O5	1.593644
O5	C12	1.443587
O6	C13	1.440535
C7	C10	1.522466
C7	C8	1.525448
C7	C9	1.521572
C8	H16	1.091076
C8	H18	1.092076
C8	H17	1.091556
C9	H21	1.093357
C9	H19	1.090231
C9	H20	1.089668
C10	H22	1.091324
C10	H23	1.090646
C10	H24	1.093183
C11	H26	1.090092
C11	H25	1.090204
C12	H27	1.090264
C12	H28	1.091712
C12	C14	1.506484
C13	C15	1.506154
C13	H30	1.092734
C13	H29	1.092102
C14	H32	1.089995
C14	H33	1.090422
C14	H31	1.090692
C15	H36	1.090398
C15	H35	1.090273
C15	H34	1.090068

Solvation input


CPCM Dielectric	-0.01582348Eh
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	-2042.19916172	Eh
Nuclear Repulsion	1706.97715738	Eh
Electronic Energy	-3749.17631910	Eh
One Electron Energy	-6209.32280581	Eh
Two Electron Energy	2460.14648672	Eh
Potential Energy	-4079.16371459	Eh
Kinetic Energy	2036.96455287	Eh
Virial Ratio	2.00256981
Dispersion correction	-0.017694033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57961	-12.48650	1.09311
y	-7.28275	7.24429	-0.03846
z	-2.63345	3.06931	0.43586
μ [Debye]			2.99280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19916172	Eh
Final Single Point Energy	-2042.21685575
CPCM Dielectric	-0.01582348	Eh
Nuclear Repulsion	1706.97715738	Eh
Dispersion correction	-0.017694033	Eh

Report data

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