Terbufos_CONF106_octanol

Title:	Terbufos_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391543
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_CONF106_octanol
S	2.061715	-0.386595	1.327828
S	0.320536	-0.574815	-1.243252
S	-2.556724	0.861046	-1.955421
P	-1.565312	-0.039655	-0.571426
O	-2.140008	-1.436443	-0.043860
O	-1.378877	0.750766	0.809658
C	3.693839	-0.194659	0.487677
C	4.282871	-1.546201	0.111096
C	3.584659	0.705362	-0.735508
C	4.562541	0.474309	1.550613
C	1.079869	-1.394167	0.218503
C	-3.553310	-1.680804	0.104379
C	-1.324093	2.186571	0.895588
C	-4.163084	-0.952963	1.277014
C	-0.059951	2.777049	0.320154
H	4.334208	-2.218218	0.968359
H	3.716794	-2.041389	-0.679144
H	5.298187	-1.409499	-0.269303
H	3.144993	1.672084	-0.487228
H	2.982226	0.257501	-1.525863
H	4.580025	0.884560	-1.150784
H	4.678963	-0.153740	2.435233
H	5.558030	0.660273	1.142111
H	4.153345	1.435904	1.866628
H	1.666869	-2.216360	-0.188887
H	0.296218	-1.855927	0.817781
H	-4.061368	-1.420396	-0.826729
H	-3.631339	-2.758977	0.235855
H	-2.208150	2.607895	0.412376
H	-1.395719	2.397919	1.961786
H	-4.191356	0.126618	1.127239
H	-5.192574	-1.291834	1.400486
H	-3.629984	-1.164925	2.204044
H	0.828210	2.325721	0.761440
H	-0.007707	2.662453	-0.762702
H	-0.044530	3.845836	0.539077

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	1.791598
S1	C7	1.845677
S2	C11	1.839742
S2	P4	2.072238
S3	P4	1.926033
P4	O5	1.599881
P4	O6	1.602160
O5	C12	1.441912
O6	C13	1.439417
C7	C8	1.521656
C7	C9	1.522544
C7	C10	1.527087
C8	H18	1.092821
C8	H17	1.090932
C8	H16	1.090478
C9	H21	1.093307
C9	H19	1.090642
C9	H20	1.090030
C10	H22	1.091124
C10	H23	1.091996
C10	H24	1.091775
C11	H25	1.089283
C11	H26	1.089250
C12	H28	1.088959
C12	H27	1.092198
C12	C14	1.508857
C13	H30	1.089301
C13	C15	1.509253
C13	H29	1.092046
C14	H31	1.090288
C14	H33	1.090187
C14	H32	1.090838
C15	H36	1.091087
C15	H35	1.090155
C15	H34	1.089615

Solvation input


CPCM Dielectric	-0.01693925Eh
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	-2042.19789561	Eh
Nuclear Repulsion	1708.95670657	Eh
Electronic Energy	-3751.15460218	Eh
One Electron Energy	-6213.24917858	Eh
Two Electron Energy	2462.09457640	Eh
Potential Energy	-4079.15074400	Eh
Kinetic Energy	2036.95284839	Eh
Virial Ratio	2.00257495
Dispersion correction	-0.018506941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.92599	-15.99072	0.93527
y	2.78479	-3.24891	-0.46412
z	10.23745	-8.96982	1.26764
μ [Debye]			4.17430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19789561	Eh
Final Single Point Energy	-2042.21640255
CPCM Dielectric	-0.01693925	Eh
Nuclear Repulsion	1708.95670657	Eh
Dispersion correction	-0.018506941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License