Terbufos_CONF570_water

Title:	Terbufos_CONF570_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390883
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_CONF570_water
S	1.795014	-0.751425	1.462868
S	0.732917	0.859318	-0.975315
S	-2.285595	0.513829	-2.214383
P	-1.293797	0.725267	-0.577092
O	-1.496829	-0.420632	0.525075
O	-1.575527	2.027373	0.303047
C	3.140679	-1.549569	0.478310
C	2.559967	-2.268319	-0.733493
C	4.198777	-0.543199	0.056676
C	3.742012	-2.569590	1.441315
C	1.504019	0.839450	0.691328
C	-1.426157	-1.810195	0.150769
C	-2.930219	2.455527	0.587298
C	-1.584537	-2.644393	1.393365
C	-3.245097	3.710346	-0.184815
H	2.082683	-1.579008	-1.428594
H	3.358108	-2.785239	-1.272409
H	1.821213	-3.013292	-0.436035
H	3.831953	0.162009	-0.690480
H	5.036943	-1.076311	-0.397381
H	4.584228	0.023767	0.904854
H	2.991852	-3.272052	1.809824
H	4.506101	-3.151440	0.921955
H	4.210633	-2.088488	2.300214
H	0.886553	1.412852	1.381923
H	2.431027	1.399445	0.573035
H	-2.216920	-2.025869	-0.570373
H	-0.463929	-2.009957	-0.326084
H	-3.643778	1.663764	0.350926
H	-2.971564	2.628071	1.661911
H	-0.781763	-2.453920	2.104821
H	-2.541468	-2.460504	1.882252
H	-1.548202	-3.698584	1.118619
H	-4.243187	4.057043	0.084125
H	-2.540946	4.509577	0.046576
H	-3.229488	3.529761	-1.259429

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	1.848568
S1	C11	1.791880
S2	C11	1.836489
S2	P4	2.069812
S3	P4	1.925900
P4	O6	1.596714
P4	O5	1.602835
O5	C12	1.440828
O6	C13	1.448898
C7	C9	1.519910
C7	C8	1.523908
C7	C10	1.526245
C8	H17	1.093008
C8	H16	1.089089
C8	H18	1.090515
C9	H20	1.092199
C9	H19	1.090926
C9	H21	1.090609
C10	H23	1.091841
C10	H24	1.090308
C10	H22	1.091784
C11	H25	1.089484
C11	H26	1.089464
C12	H28	1.092326
C12	H27	1.091727
C12	C14	1.504997
C13	H30	1.089162
C13	H29	1.091754
C13	C15	1.506611
C14	H33	1.090011
C14	H32	1.090203
C14	H31	1.089447
C15	H36	1.089793
C15	H34	1.090280
C15	H35	1.090019

Solvation input


CPCM Dielectric	-0.01969455Eh
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	-2042.18796667	Eh
Nuclear Repulsion	1711.38632917	Eh
Electronic Energy	-3753.57429583	Eh
One Electron Energy	-6218.00159229	Eh
Two Electron Energy	2464.42729646	Eh
Potential Energy	-4079.16135793	Eh
Kinetic Energy	2036.97339127	Eh
Virial Ratio	2.00255996
Dispersion correction	-0.018349401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.83371	-10.79951	1.03420
y	-10.57539	10.17882	-0.39657
z	9.09206	-7.67566	1.41641
μ [Debye]			4.57033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18796667	Eh
Final Single Point Energy	-2042.20631607
CPCM Dielectric	-0.01969455	Eh
Nuclear Repulsion	1711.38632917	Eh
Dispersion correction	-0.018349401	Eh

Report data

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