Terbufos_CONF461_water

Title:	Terbufos_CONF461_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390940
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_CONF461_water
S	3.170754	-0.132730	-0.537345
S	0.692740	1.520852	0.232312
S	-1.704492	0.118810	-1.767228
P	-1.204412	0.697127	0.005304
O	-1.250732	-0.407637	1.157258
O	-2.107756	1.845573	0.660575
C	2.628355	-1.767732	0.125550
C	3.908977	-2.599704	0.121085
C	2.115261	-1.627114	1.552351
C	1.585876	-2.413830	-0.773942
C	1.686758	0.708973	-1.083961
C	-2.382996	-1.298953	1.301076
C	-2.647153	2.932694	-0.120431
C	-2.018466	-2.684788	0.834305
C	-4.148333	2.811786	-0.187010
H	4.697770	-2.137405	0.718292
H	3.703893	-3.580104	0.555453
H	4.290665	-2.752955	-0.888983
H	1.230040	-0.998935	1.610220
H	2.875297	-1.197357	2.204422
H	1.851499	-2.610783	1.948444
H	0.633244	-1.883747	-0.761301
H	1.926829	-2.475108	-1.808212
H	1.388535	-3.430255	-0.425451
H	2.030911	1.511592	-1.735566
H	1.035979	0.073694	-1.685595
H	-2.629882	-1.291154	2.362493
H	-3.250347	-0.915625	0.758467
H	-2.342470	3.852750	0.377552
H	-2.215050	2.937208	-1.123441
H	-1.833380	-2.709759	-0.238820
H	-1.133291	-3.058190	1.351186
H	-2.843317	-3.363770	1.050282
H	-4.555984	3.661617	-0.734886
H	-4.451151	1.900437	-0.704224
H	-4.593278	2.811930	0.809097

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	1.845768
S1	C11	1.791507
S2	C11	1.838422
S2	P4	2.080683
S3	P4	1.930389
P4	O6	1.601355
P4	O5	1.596761
O5	C12	1.448154
O6	C13	1.443174
C7	C9	1.522761
C7	C8	1.527151
C7	C10	1.520951
C8	H17	1.091751
C8	H16	1.092049
C8	H18	1.090600
C9	H20	1.089744
C9	H19	1.087002
C9	H21	1.092733
C10	H22	1.090255
C10	H23	1.090742
C10	H24	1.092478
C11	H25	1.089600
C11	H26	1.090439
C12	H27	1.089780
C12	H28	1.092549
C12	C14	1.507082
C13	H29	1.089643
C13	C15	1.507512
C13	H30	1.092137
C14	H33	1.089973
C14	H31	1.089256
C14	H32	1.090931
C15	H34	1.090211
C15	H35	1.090764
C15	H36	1.090965

Solvation input


CPCM Dielectric	-0.01707576Eh
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	-2042.18544925	Eh
Nuclear Repulsion	1718.54683870	Eh
Electronic Energy	-3760.73228796	Eh
One Electron Energy	-6232.35153414	Eh
Two Electron Energy	2471.61924618	Eh
Potential Energy	-4079.14507152	Eh
Kinetic Energy	2036.95962227	Eh
Virial Ratio	2.00256550
Dispersion correction	-0.019425481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83682	0.86777	-0.96905
y	-15.71034	15.24646	-0.46388
z	4.29444	-3.80853	0.48591
μ [Debye]			2.99711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18544925	Eh
Final Single Point Energy	-2042.20487473
CPCM Dielectric	-0.01707576	Eh
Nuclear Repulsion	1718.5468387	Eh
Dispersion correction	-0.019425481	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License