Terbufos_CONF284_water

Title:	Terbufos_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391050
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_CONF284_water
S	2.184262	0.241936	-0.820457
S	-0.178182	-1.685832	-0.261374
S	-1.369310	0.747675	-2.292256
P	-1.337674	0.026955	-0.505573
O	-2.769802	-0.499006	-0.021413
O	-0.822778	1.009768	0.648924
C	3.354543	-0.317292	0.489682
C	4.436695	-1.198958	-0.119590
C	3.964027	0.978815	1.016959
C	2.634473	-1.045123	1.615496
C	1.280079	-1.239924	-1.275310
C	-3.263904	-0.477066	1.335775
C	-0.722383	2.437495	0.489829
C	-2.561347	-1.454901	2.245340
C	-2.063038	3.119336	0.610222
H	5.000539	-0.666359	-0.886580
H	5.138309	-1.515718	0.656543
H	4.023474	-2.102954	-0.569437
H	4.455379	1.551078	0.227607
H	4.717482	0.743440	1.771477
H	3.211632	1.616918	1.483606
H	3.339916	-1.233570	2.429198
H	1.805823	-0.456907	2.011729
H	2.242857	-2.011802	1.298173
H	0.941158	-1.104457	-2.301629
H	1.920139	-2.122878	-1.258170
H	-3.210834	0.538880	1.729007
H	-4.316562	-0.737752	1.238818
H	-0.045828	2.759377	1.280039
H	-0.250376	2.663495	-0.467464
H	-2.585661	-2.467508	1.842006
H	-1.525401	-1.175927	2.438403
H	-3.079638	-1.468856	3.204651
H	-2.738574	2.826047	-0.194074
H	-2.541351	2.902330	1.565869
H	-1.921663	4.199067	0.546275

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	1.843572
S1	C11	1.794533
S2	P4	2.082713
S2	C11	1.831236
S3	P4	1.926830
P4	O5	1.600636
P4	O6	1.601219
O5	C12	1.444499
O6	C13	1.440068
C7	C10	1.521741
C7	C9	1.526232
C7	C8	1.523023
C8	H17	1.093152
C8	H18	1.091019
C8	H16	1.090805
C9	H21	1.091345
C9	H20	1.091968
C9	H19	1.091782
C10	H23	1.090715
C10	H22	1.093285
C10	H24	1.090195
C11	H26	1.090678
C11	H25	1.089289
C12	H27	1.090685
C12	C14	1.508992
C12	H28	1.088782
C13	H29	1.088929
C13	H30	1.090998
C13	C15	1.508893
C14	H32	1.090084
C14	H33	1.090458
C14	H31	1.090249
C15	H36	1.090823
C15	H35	1.090475
C15	H34	1.090532

Solvation input


CPCM Dielectric	-0.02274449Eh
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	-2042.18387316	Eh
Nuclear Repulsion	1742.43720434	Eh
Electronic Energy	-3784.62107750	Eh
One Electron Energy	-6280.47620017	Eh
Two Electron Energy	2495.85512267	Eh
Potential Energy	-4079.14433429	Eh
Kinetic Energy	2036.96046112	Eh
Virial Ratio	2.00256432
Dispersion correction	-0.018688138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43847	-12.62906	0.80941
y	2.63017	-2.73900	-0.10883
z	18.70035	-16.19903	2.50132
μ [Debye]			6.68816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18387316	Eh
Final Single Point Energy	-2042.2025613
CPCM Dielectric	-0.02274449	Eh
Nuclear Repulsion	1742.43720434	Eh
Dispersion correction	-0.018688138	Eh

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