Terbufos_CONF23_octanol

Title:	Terbufos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391469
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_CONF23_octanol
S	1.991202	0.031114	-0.921019
S	-0.209434	-1.127711	0.919243
S	-1.635353	0.241787	-1.842047
P	-1.651124	0.148235	0.082835
O	-3.011892	-0.335054	0.768083
O	-1.539095	1.514335	0.905034
C	3.511725	-0.177503	0.102965
C	4.296188	-1.397313	-0.361050
C	4.309792	1.094228	-0.169201
C	3.182162	-0.280170	1.584517
C	0.957649	-1.364218	-0.467722
C	-3.914944	-1.266945	0.147799
C	-0.324555	2.277553	1.016966
C	-3.404196	-2.686784	0.153353
C	-0.138143	3.240377	-0.129461
H	4.573854	-1.319120	-1.412637
H	5.214583	-1.493426	0.223546
H	3.735237	-2.324246	-0.228954
H	3.777861	1.985920	0.166408
H	4.539065	1.214164	-1.229722
H	5.259225	1.051832	0.368410
H	2.634643	-1.191837	1.826035
H	4.109807	-0.302695	2.162000
H	2.594606	0.570479	1.930290
H	0.384293	-1.653880	-1.346526
H	1.561702	-2.226043	-0.181184
H	-4.830120	-1.186139	0.731560
H	-4.137406	-0.935996	-0.868193
H	-0.416969	2.812967	1.961501
H	0.533709	1.605996	1.099766
H	-2.543149	-2.819635	-0.501137
H	-3.133428	-3.015638	1.156351
H	-4.197059	-3.342541	-0.209227
H	0.021592	2.723605	-1.074610
H	-0.992354	3.909548	-0.236024
H	0.742647	3.852928	0.068906

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	1.845008
S1	C11	1.794620
S2	P4	2.099068
S2	C11	1.828029
S3	P4	1.927219
P4	O5	1.598381
P4	O6	1.598371
O5	C12	1.438289
O6	C13	1.438797
C7	C10	1.521233
C7	C9	1.525872
C7	C8	1.522704
C8	H16	1.090435
C8	H18	1.091476
C8	H17	1.092904
C9	H20	1.091630
C9	H19	1.091191
C9	H21	1.091900
C10	H24	1.090131
C10	H23	1.092941
C10	H22	1.090525
C11	H26	1.090746
C11	H25	1.088548
C12	H27	1.088510
C12	C14	1.508919
C12	H28	1.091447
C13	H30	1.092914
C13	H29	1.089658
C13	C15	1.508666
C14	H32	1.089709
C14	H31	1.089683
C14	H33	1.090923
C15	H34	1.088979
C15	H35	1.090331
C15	H36	1.091036

Solvation input


CPCM Dielectric	-0.01753313Eh
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	-2042.19660996	Eh
Nuclear Repulsion	1729.48527582	Eh
Electronic Energy	-3771.68188579	Eh
One Electron Energy	-6254.35900058	Eh
Two Electron Energy	2482.67711479	Eh
Potential Energy	-4079.16735406	Eh
Kinetic Energy	2036.97074410	Eh
Virial Ratio	2.00256551
Dispersion correction	-0.018546989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49621	-18.20640	1.28980
y	-1.21417	0.39118	-0.82299
z	4.31888	-3.24205	1.07683
μ [Debye]			4.75559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19660996	Eh
Final Single Point Energy	-2042.21515695
CPCM Dielectric	-0.01753313	Eh
Nuclear Repulsion	1729.48527582	Eh
Dispersion correction	-0.018546989	Eh

Report data

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