Terbufos_CONF33_octanol

Title:	Terbufos_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391384
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_CONF33_octanol
S	1.985633	-0.901722	-0.918503
S	0.231877	0.992387	0.773387
S	-1.477901	1.084604	-2.181312
P	-1.441188	0.456263	-0.361037
O	-1.599193	-1.127974	-0.297632
O	-2.604259	0.973461	0.609793
C	3.318299	-1.350684	0.277655
C	3.557674	-2.835557	0.022429
C	4.580261	-0.555989	-0.029071
C	2.878538	-1.128577	1.716699
C	1.554791	0.782557	-0.468160
C	-1.227621	-1.991352	0.791944
C	-3.300999	2.219428	0.420823
C	-2.144557	-1.885530	1.986183
C	-2.482571	3.416538	0.836920
H	4.375154	-3.188057	0.654840
H	2.675709	-3.434477	0.254744
H	3.838308	-3.031214	-1.014312
H	4.923375	-0.727970	-1.049585
H	5.382763	-0.854240	0.650420
H	4.434157	0.517789	0.101175
H	2.727641	-0.073013	1.946382
H	1.956242	-1.661896	1.948285
H	3.654931	-1.493269	2.394274
H	2.415923	1.318432	-0.067936
H	1.249103	1.304828	-1.374970
H	-1.268047	-2.993614	0.366960
H	-0.191226	-1.795621	1.072470
H	-3.615891	2.303346	-0.621175
H	-4.196926	2.130524	1.033808
H	-1.887717	-2.677880	2.690589
H	-2.039169	-0.936481	2.511658
H	-3.190124	-2.016509	1.706004
H	-1.609010	3.556864	0.200396
H	-3.101055	4.310875	0.749941
H	-2.151915	3.338994	1.872917

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	1.795892
S1	C7	1.846174
S2	C11	1.826354
S2	P4	2.091290
S3	P4	1.926022
P4	O6	1.600856
P4	O5	1.593359
O5	C12	1.438980
O6	C13	1.439997
C7	C8	1.525545
C7	C10	1.521042
C7	C9	1.522553
C8	H16	1.092004
C8	H18	1.091728
C8	H17	1.091118
C9	H21	1.091471
C9	H20	1.093010
C9	H19	1.090300
C10	H24	1.093112
C10	H23	1.090271
C10	H22	1.090752
C11	H25	1.090362
C11	H26	1.090191
C12	H28	1.091384
C12	H27	1.089392
C12	C14	1.509363
C13	H29	1.091769
C13	C15	1.508653
C13	H30	1.089192
C14	H32	1.089920
C14	H33	1.090351
C14	H31	1.090859
C15	H35	1.090838
C15	H36	1.090246
C15	H34	1.089937

Solvation input


CPCM Dielectric	-0.01959229Eh
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	-2042.19790092	Eh
Nuclear Repulsion	1723.91947456	Eh
Electronic Energy	-3766.11737548	Eh
One Electron Energy	-6243.19355914	Eh
Two Electron Energy	2477.07618366	Eh
Potential Energy	-4079.16320141	Eh
Kinetic Energy	2036.96530049	Eh
Virial Ratio	2.00256882
Dispersion correction	-0.018319158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22918	-13.19261	1.03657
y	-6.37741	6.28933	-0.08808
z	15.29358	-12.97964	2.31394
μ [Debye]			6.44863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19790092	Eh
Final Single Point Energy	-2042.21622008
CPCM Dielectric	-0.01959229	Eh
Nuclear Repulsion	1723.91947456	Eh
Dispersion correction	-0.018319158	Eh

Report data

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