Terbufos_CONF76_octanol

Title:	Terbufos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391195
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_CONF76_octanol
S	1.802277	-1.050467	1.287545
S	-0.186794	1.208897	1.365659
S	-0.441467	1.450022	-2.029996
P	-1.187762	0.725684	-0.410135
O	-1.303549	-0.861600	-0.487568
O	-2.659762	1.192824	0.007116
C	2.916465	-1.577532	-0.086131
C	2.176121	-1.571410	-1.416657
C	4.153915	-0.692871	-0.142660
C	3.306305	-3.004432	0.286747
C	1.506225	0.701035	0.937496
C	-1.912942	-1.662849	0.545608
C	-3.276988	2.410965	-0.456159
C	-1.485800	-3.093534	0.349158
C	-2.770767	3.626949	0.277997
H	2.842623	-1.916036	-2.211792
H	1.310830	-2.234445	-1.395614
H	1.828608	-0.576650	-1.698631
H	4.841911	-1.063039	-0.907059
H	4.684105	-0.685281	0.810214
H	3.910711	0.338287	-0.403487
H	3.846856	-3.045745	1.233554
H	2.434251	-3.657011	0.363125
H	3.958004	-3.417746	-0.486023
H	2.151887	1.334150	1.545545
H	1.698033	0.948624	-0.107742
H	-1.604537	-1.301854	1.529464
H	-2.997494	-1.564295	0.470296
H	-3.123150	2.508622	-1.532387
H	-4.341953	2.264448	-0.281292
H	-0.409036	-3.206548	0.474894
H	-1.979508	-3.715471	1.096707
H	-1.768345	-3.468976	-0.634873
H	-1.718286	3.822633	0.070816
H	-3.338244	4.497906	-0.052775
H	-2.904453	3.532544	1.355898

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	1.810508
S1	C7	1.845589
S2	C11	1.818670
S2	P4	2.094964
S3	P4	1.924986
P4	O6	1.599719
P4	O5	1.593384
O5	C12	1.442502
O6	C13	1.442033
C7	C10	1.525469
C7	C8	1.522644
C7	C9	1.522203
C8	H16	1.093267
C8	H17	1.090315
C8	H18	1.090790
C9	H19	1.093009
C9	H20	1.090471
C9	H21	1.091085
C10	H22	1.091030
C10	H23	1.091866
C10	H24	1.092114
C11	H25	1.089696
C11	H26	1.091152
C12	H28	1.091622
C12	H27	1.092430
C12	C14	1.505956
C13	H29	1.091545
C13	H30	1.089126
C13	C15	1.507933
C14	H33	1.090461
C14	H31	1.089955
C14	H32	1.090588
C15	H35	1.090874
C15	H34	1.090382
C15	H36	1.090254

Solvation input


CPCM Dielectric	-0.01596577Eh
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	-2042.19881696	Eh
Nuclear Repulsion	1730.46815324	Eh
Electronic Energy	-3772.66697020	Eh
One Electron Energy	-6256.38609831	Eh
Two Electron Energy	2483.71912811	Eh
Potential Energy	-4079.14885047	Eh
Kinetic Energy	2036.95003351	Eh
Virial Ratio	2.00257679
Dispersion correction	-0.019227691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.56955	-9.78676	-0.21721
y	-11.30567	11.05669	-0.24898
z	-0.52692	1.21074	0.68382
μ [Debye]			1.93039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19881696	Eh
Final Single Point Energy	-2042.21804465
CPCM Dielectric	-0.01596577	Eh
Nuclear Repulsion	1730.46815324	Eh
Dispersion correction	-0.019227691	Eh

Report data

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