Terbufos_CONF432_water

Title:	Terbufos_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390956
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_CONF432_water
S	1.910321	-0.189949	1.436985
S	0.363178	-1.093520	-1.108790
S	-2.290028	0.447268	-2.290487
P	-1.472358	-0.231612	-0.682232
O	-2.241725	-1.385086	0.112042
O	-1.221963	0.823314	0.499244
C	3.493551	0.048691	0.512505
C	4.051655	-1.272119	0.007089
C	3.298024	1.030395	-0.636416
C	4.435918	0.652576	1.550823
C	1.032254	-1.480052	0.557851
C	-3.682427	-1.418438	0.207980
C	-0.606788	2.095342	0.211836
C	-4.238626	-0.330663	1.092903
C	-0.472227	2.861353	1.500612
H	3.449885	-1.697950	-0.796993
H	5.051743	-1.107313	-0.399887
H	4.133013	-2.011545	0.804752
H	2.928341	1.992093	-0.278751
H	2.596066	0.653967	-1.379468
H	4.253297	1.205167	-1.138224
H	4.035213	1.574988	1.976069
H	4.635504	-0.040909	2.367972
H	5.388301	0.898991	1.076929
H	1.662714	-2.355759	0.408929
H	0.218949	-1.799715	1.208695
H	-4.107569	-1.364302	-0.796099
H	-3.904794	-2.403092	0.614993
H	0.372655	1.930528	-0.243076
H	-1.229474	2.637420	-0.502874
H	-5.310124	-0.493966	1.211858
H	-3.785641	-0.347332	2.083961
H	-4.104923	0.661460	0.661660
H	-0.023044	3.831699	1.288922
H	-1.441612	3.037641	1.966843
H	0.171148	2.340130	2.208563

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	1.848845
S1	C11	1.791157
S2	C11	1.837053
S2	P4	2.072204
S3	P4	1.927679
P4	O5	1.597905
P4	O6	1.603575
O5	C12	1.444278
O6	C13	1.441908
C7	C10	1.526708
C7	C9	1.523809
C7	C8	1.520350
C8	H17	1.092230
C8	H16	1.090874
C8	H18	1.090704
C9	H21	1.093116
C9	H19	1.090620
C9	H20	1.089298
C10	H24	1.091938
C10	H22	1.091899
C10	H23	1.090178
C11	H25	1.089275
C11	H26	1.089609
C12	H28	1.088416
C12	H27	1.091719
C12	C14	1.508543
C13	H30	1.091969
C13	C15	1.505265
C13	H29	1.092436
C14	H32	1.089802
C14	H31	1.090379
C14	H33	1.090025
C15	H34	1.090023
C15	H36	1.089403
C15	H35	1.090026

Solvation input


CPCM Dielectric	-0.01927941Eh
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	-2042.18786639	Eh
Nuclear Repulsion	1719.95033686	Eh
Electronic Energy	-3762.13820325	Eh
One Electron Energy	-6235.13728003	Eh
Two Electron Energy	2472.99907678	Eh
Potential Energy	-4079.15716993	Eh
Kinetic Energy	2036.96930354	Eh
Virial Ratio	2.00256193
Dispersion correction	-0.018675911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23829	-14.18546	1.05283
y	7.54123	-7.68636	-0.14513
z	12.36763	-10.97063	1.39699
μ [Debye]			4.46164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18786639	Eh
Final Single Point Energy	-2042.2065423
CPCM Dielectric	-0.01927941	Eh
Nuclear Repulsion	1719.95033686	Eh
Dispersion correction	-0.018675911	Eh

Report data

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