Terbufos_CONF553_octanol

Title:	Terbufos_CONF553_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391264
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_CONF553_octanol
S	2.110393	0.260322	1.198689
S	0.278938	-1.178800	-0.825961
S	-2.397988	0.216635	-2.099423
P	-1.469242	-0.139295	-0.449575
O	-2.206042	-1.051968	0.635006
O	-1.086054	1.125750	0.456519
C	3.765074	-0.137870	0.487500
C	3.671235	-0.475351	-0.993402
C	4.564697	1.147124	0.680730
C	4.413378	-1.278886	1.260074
C	1.111528	-1.176899	0.811123
C	-3.547116	-0.738155	1.080521
C	-0.604741	2.354822	-0.123127
C	-4.551260	-1.656139	0.432213
C	-1.684971	3.405674	-0.090377
H	3.142206	-1.412429	-1.172234
H	3.172711	0.311260	-1.559102
H	4.678012	-0.597170	-1.400973
H	4.630050	1.433517	1.731866
H	4.131552	1.981098	0.126661
H	5.583373	0.999474	0.316610
H	3.844543	-2.206720	1.180155
H	5.410004	-1.479823	0.858950
H	4.518601	-1.037337	2.318241
H	1.714441	-2.085935	0.826275
H	0.365103	-1.294164	1.595015
H	-3.534243	-0.868922	2.161903
H	-3.788574	0.308226	0.879415
H	0.256354	2.650775	0.474952
H	-0.253483	2.187197	-1.143744
H	-4.316586	-2.703291	0.622506
H	-5.540007	-1.455420	0.846820
H	-4.599743	-1.498902	-0.644459
H	-2.536894	3.123956	-0.709110
H	-2.036429	3.584049	0.926713
H	-1.285760	4.345705	-0.473918

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	1.844537
S1	C11	1.792636
S2	C11	1.836642
S2	P4	2.068422
S3	P4	1.926461
P4	O5	1.597549
P4	O6	1.602554
O5	C12	1.447564
O6	C13	1.441621
C7	C9	1.525760
C7	C8	1.521765
C7	C10	1.522855
C8	H18	1.092957
C8	H17	1.089633
C8	H16	1.090856
C9	H19	1.091411
C9	H20	1.090926
C9	H21	1.091826
C10	H22	1.091254
C10	H24	1.090475
C10	H23	1.092950
C11	H25	1.090908
C11	H26	1.088755
C12	H28	1.092547
C12	H27	1.089336
C12	C14	1.507084
C13	C15	1.507402
C13	H30	1.092309
C13	H29	1.089390
C14	H31	1.089867
C14	H33	1.089172
C14	H32	1.090783
C15	H35	1.090785
C15	H36	1.090931
C15	H34	1.089940

Solvation input


CPCM Dielectric	-0.01782999Eh
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	-2042.20038210	Eh
Nuclear Repulsion	1694.99483377	Eh
Electronic Energy	-3737.19521587	Eh
One Electron Energy	-6185.27672359	Eh
Two Electron Energy	2448.08150772	Eh
Potential Energy	-4079.15600135	Eh
Kinetic Energy	2036.95561925	Eh
Virial Ratio	2.00257480
Dispersion correction	-0.017429113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.92041	-12.76312	1.15729
y	4.42406	-4.31845	0.10561
z	7.84232	-6.34153	1.50078
μ [Debye]			4.82461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2003821	Eh
Final Single Point Energy	-2042.21781121
CPCM Dielectric	-0.01782999	Eh
Nuclear Repulsion	1694.99483377	Eh
Dispersion correction	-0.017429113	Eh

Report data

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