Terbufos_CONF15_gas

Title:	Terbufos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391850
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_CONF15_gas
S	2.012614	-0.127909	-1.082351
S	-0.143337	-1.489074	0.707769
S	-1.817971	0.252242	-1.703356
P	-1.387305	0.095362	0.165621
O	-2.632083	-0.141083	1.150561
O	-0.669461	1.341803	0.858805
C	3.274892	-0.121693	0.261926
C	4.421365	0.699148	-0.326881
C	2.734579	0.566461	1.511089
C	3.755502	-1.529080	0.583894
C	0.956055	-1.538448	-0.752132
C	-3.835972	-0.791337	0.730725
C	-0.989027	2.687266	0.469621
C	-3.668539	-2.280901	0.528504
C	0.083306	3.253508	-0.431225
H	5.207379	0.824144	0.420787
H	4.856491	0.214520	-1.200980
H	4.090395	1.696340	-0.623363
H	1.883929	0.034967	1.932576
H	2.410938	1.583031	1.290513
H	3.516125	0.617626	2.274048
H	4.094871	-2.053989	-0.309800
H	4.594336	-1.478498	1.281560
H	2.980346	-2.126123	1.065658
H	0.330496	-1.640193	-1.639626
H	1.527747	-2.459258	-0.640365
H	-4.551697	-0.587191	1.526782
H	-4.202859	-0.320889	-0.184440
H	-1.961739	2.726648	-0.027110
H	-1.068486	3.253220	1.398197
H	-3.015577	-2.499857	-0.315432
H	-3.259760	-2.763797	1.415559
H	-4.642289	-2.725282	0.319770
H	1.057802	3.241220	0.055709
H	0.155557	2.684434	-1.356119
H	-0.158180	4.287588	-0.679603

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	1.844035
S1	C11	1.793037
S2	P4	2.086101
S2	C11	1.828226
S3	P4	1.924360
P4	O6	1.596690
P4	O5	1.604832
O5	C12	1.431238
O6	C13	1.436613
C7	C10	1.521640
C7	C8	1.528029
C7	C9	1.525091
C8	H16	1.091993
C8	H17	1.090068
C8	H18	1.091712
C9	H19	1.087999
C9	H21	1.093407
C9	H20	1.089409
C10	H23	1.092217
C10	H24	1.090607
C10	H22	1.090591
C11	H25	1.090560
C11	H26	1.089594
C12	H27	1.089791
C12	C14	1.512524
C12	H28	1.092453
C13	H29	1.092914
C13	H30	1.090354
C13	C15	1.510646
C14	H31	1.089279
C14	H33	1.090520
C14	H32	1.089567
C15	H35	1.088345
C15	H36	1.090563
C15	H34	1.089449

Total SCF energy

	Value	Units
Total Energy	-2042.17940752	Eh
Nuclear Repulsion	1747.36836172	Eh
Electronic Energy	-3789.54776924	Eh
One Electron Energy	-6289.87461386	Eh
Two Electron Energy	2500.32684462	Eh
Potential Energy	-4079.19288079	Eh
Kinetic Energy	2037.01347326	Eh
Virial Ratio	2.00253603
Dispersion correction	-0.019053910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.13553	-13.95511	0.18041
y	2.82697	-2.89279	-0.06583
z	5.07791	-4.39198	0.68593
μ [Debye]			1.81055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17940752	Eh
Final Single Point Energy	-2042.19846143
Nuclear Repulsion	1747.36836172	Eh
Dispersion correction	-0.019053910	Eh

Report data

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