Terbufos_CONF658_water

Title:	Terbufos_CONF658_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390847
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_CONF658_water
S	2.318082	0.516866	-0.495043
S	-0.060934	-0.321387	-2.171509
S	-3.200410	0.273454	-1.443313
P	-1.485124	-0.131560	-0.669830
O	-1.336070	-1.495586	0.142954
O	-0.931716	0.921580	0.402948
C	2.955000	-0.242905	1.062602
C	1.815821	-0.649390	1.986950
C	3.846770	-1.435029	0.746905
C	3.771661	0.873211	1.705764
C	1.447573	-0.852770	-1.291561
C	-2.372784	-2.013576	1.006047
C	-0.840039	2.318342	0.067489
C	-2.469644	-1.264542	2.311325
C	-0.153631	3.035716	1.198614
H	1.176764	-1.415720	1.547738
H	2.228833	-1.068044	2.907809
H	1.193602	0.203086	2.256940
H	4.667605	-1.156293	0.085879
H	3.291900	-2.248068	0.276484
H	4.276575	-1.828956	1.671071
H	3.157687	1.749023	1.924287
H	4.189101	0.518644	2.650058
H	4.602637	1.186600	1.072312
H	2.060662	-1.301901	-2.072640
H	1.202992	-1.639920	-0.580923
H	-3.324142	-2.003243	0.470803
H	-2.093898	-3.051850	1.174063
H	-0.275123	2.433861	-0.860328
H	-1.845781	2.710793	-0.094915
H	-2.841938	-0.249036	2.178556
H	-3.170659	-1.787788	2.962126
H	-1.507252	-1.222723	2.821934
H	-0.696238	2.919486	2.136725
H	0.867033	2.678519	1.334492
H	-0.110503	4.100069	0.967834

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	1.807797
S1	C7	1.846395
S2	P4	2.078315
S2	C11	1.825451
S3	P4	1.924713
P4	O6	1.601942
P4	O5	1.594805
O5	C12	1.444998
O6	C13	1.439403
C7	C10	1.525224
C7	C8	1.522294
C7	C9	1.521867
C8	H18	1.089388
C8	H17	1.092626
C8	H16	1.090212
C9	H21	1.092700
C9	H20	1.090967
C9	H19	1.090146
C10	H22	1.091679
C10	H24	1.090869
C10	H23	1.091634
C11	H25	1.089808
C11	H26	1.088316
C12	H28	1.088127
C12	H27	1.091639
C12	C14	1.508040
C13	H29	1.092391
C13	H30	1.091746
C13	C15	1.505066
C14	H33	1.090261
C14	H31	1.089717
C14	H32	1.090298
C15	H35	1.089866
C15	H36	1.089939
C15	H34	1.089947

Solvation input


CPCM Dielectric	-0.02051078Eh
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	-2042.18800798	Eh
Nuclear Repulsion	1744.02966331	Eh
Electronic Energy	-3786.21767129	Eh
One Electron Energy	-6283.14128836	Eh
Two Electron Energy	2496.92361707	Eh
Potential Energy	-4079.15860296	Eh
Kinetic Energy	2036.97059498	Eh
Virial Ratio	2.00256136
Dispersion correction	-0.020135392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26712	-15.69048	1.57664
y	-0.25277	-0.52772	-0.78049
z	24.87374	-22.77364	2.10010
μ [Debye]			6.96349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18800798	Eh
Final Single Point Energy	-2042.20814337
CPCM Dielectric	-0.02051078	Eh
Nuclear Repulsion	1744.02966331	Eh
Dispersion correction	-0.020135392	Eh

Report data

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