Terbufos_CONF185_water

Title:	Terbufos_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391130
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_CONF185_water
S	2.118892	-0.055066	0.927249
S	-0.628266	-1.172555	1.161269
S	-1.083230	0.393924	-1.823589
P	-1.695449	0.216342	-0.005444
O	-3.201086	-0.279801	0.202248
O	-1.830669	1.541244	0.877553
C	3.450608	-0.065975	-0.348002
C	3.971254	-1.479606	-0.564708
C	2.942272	0.534750	-1.650808
C	4.545450	0.814624	0.245978
C	0.964452	-1.301939	0.307533
C	-3.879083	-1.114982	-0.756612
C	-0.719981	2.268055	1.435139
C	-3.364994	-2.533519	-0.784960
C	0.008963	3.111708	0.419815
H	4.815632	-1.457539	-1.257898
H	4.313351	-1.928573	0.368104
H	3.214306	-2.133510	-0.999948
H	2.584081	1.554198	-1.505104
H	2.129524	-0.048944	-2.083907
H	3.751104	0.562249	-2.385211
H	4.189295	1.827077	0.444505
H	4.936886	0.400982	1.176370
H	5.374532	0.889561	-0.460393
H	0.799098	-1.206156	-0.766030
H	1.315067	-2.312190	0.515827
H	-4.922236	-1.089438	-0.447299
H	-3.810821	-0.656701	-1.744634
H	-1.164507	2.893336	2.207602
H	-0.035861	1.572032	1.925307
H	-3.392863	-2.994384	0.201889
H	-4.005866	-3.118211	-1.445556
H	-2.348382	-2.596892	-1.171810
H	-0.670380	3.781096	-0.107819
H	0.741535	3.725484	0.945174
H	0.545475	2.505984	-0.308680

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	1.843869
S1	C11	1.808721
S2	P4	2.104551
S2	C11	1.811727
S3	P4	1.926655
P4	O6	1.597915
P4	O5	1.598824
O5	C12	1.441048
O6	C13	1.439717
C7	C8	1.521968
C7	C10	1.525433
C7	C9	1.522031
C8	H16	1.092691
C8	H18	1.090869
C8	H17	1.090294
C9	H21	1.092846
C9	H19	1.090323
C9	H20	1.090336
C10	H24	1.091766
C10	H23	1.090849
C10	H22	1.091476
C11	H26	1.089461
C11	H25	1.090437
C12	H27	1.088345
C12	C14	1.509085
C12	H28	1.091269
C13	H30	1.092123
C13	H29	1.088705
C13	C15	1.507976
C14	H33	1.089573
C14	H32	1.090398
C14	H31	1.089516
C15	H35	1.090589
C15	H36	1.088784
C15	H34	1.089947

Solvation input


CPCM Dielectric	-0.01773524Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18358433	Eh
Nuclear Repulsion	1727.08800660	Eh
Electronic Energy	-3769.27159094	Eh
One Electron Energy	-6249.59142525	Eh
Two Electron Energy	2480.31983432	Eh
Potential Energy	-4079.15976424	Eh
Kinetic Energy	2036.97617991	Eh
Virial Ratio	2.00255644
Dispersion correction	-0.018882099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06457	-18.14336	0.92121
y	-0.19471	-0.50429	-0.69900
z	-6.34718	6.19016	-0.15703
μ [Debye]			2.96627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18358433	Eh
Final Single Point Energy	-2042.20246643
CPCM Dielectric	-0.01773524	Eh
Nuclear Repulsion	1727.0880066	Eh
Dispersion correction	-0.018882099	Eh

Report data

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