Terbufos_CONF560_water

Title:	Terbufos_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390889
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_CONF560_water
S	2.443260	-1.900630	0.590698
S	0.160059	-0.706329	-0.907091
S	-2.490236	0.921916	-2.017652
P	-1.433529	0.538885	-0.454921
O	-2.210381	-0.124706	0.787444
O	-0.706692	1.769285	0.268758
C	3.756929	-0.625071	0.358881
C	5.028325	-1.450988	0.188557
C	3.503511	0.216463	-0.882718
C	3.867683	0.256990	1.593765
C	0.926830	-0.956582	0.744361
C	-3.343094	-0.998677	0.609103
C	-1.343195	3.060037	0.401333
C	-2.968143	-2.346830	0.045147
C	-2.483161	3.062340	1.389574
H	4.976556	-2.101312	-0.685946
H	5.879107	-0.780846	0.054279
H	5.230327	-2.069663	1.064486
H	4.349104	0.890018	-1.041612
H	2.610025	0.833135	-0.784608
H	3.393026	-0.402108	-1.773269
H	2.964665	0.845484	1.762453
H	4.064328	-0.330203	2.490751
H	4.689828	0.964909	1.466100
H	0.242786	-1.531605	1.365778
H	1.105909	0.003094	1.225037
H	-3.768797	-1.101716	1.605552
H	-4.082471	-0.503014	-0.022538
H	-0.545339	3.723597	0.729509
H	-1.676531	3.396531	-0.582334
H	-3.851071	-2.986847	0.057410
H	-2.624817	-2.280248	-0.986892
H	-2.195562	-2.833063	0.640867
H	-2.175930	2.672190	2.359533
H	-2.815019	4.090950	1.534002
H	-3.340640	2.490143	1.034850

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	1.792874
S1	C7	1.845675
S2	C11	1.837895
S2	P4	2.072327
S3	P4	1.924960
P4	O5	1.608516
P4	O6	1.601839
O5	C12	1.441759
O6	C13	1.445252
C7	C8	1.525646
C7	C9	1.521173
C7	C10	1.521590
C8	H17	1.091307
C8	H16	1.091035
C8	H18	1.091245
C9	H21	1.089917
C9	H19	1.092681
C9	H20	1.090058
C10	H24	1.092415
C10	H23	1.089976
C10	H22	1.090973
C11	H25	1.088452
C11	H26	1.088162
C12	H27	1.088463
C12	H28	1.091481
C12	C14	1.508692
C13	H30	1.091761
C13	H29	1.088387
C13	C15	1.508691
C14	H31	1.090566
C14	H32	1.089684
C14	H33	1.090040
C15	H36	1.090187
C15	H34	1.089692
C15	H35	1.090425

Solvation input


CPCM Dielectric	-0.02025204Eh
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	-2042.18774402	Eh
Nuclear Repulsion	1686.89931344	Eh
Electronic Energy	-3729.08705746	Eh
One Electron Energy	-6168.93093265	Eh
Two Electron Energy	2439.84387519	Eh
Potential Energy	-4079.15624927	Eh
Kinetic Energy	2036.96850524	Eh
Virial Ratio	2.00256226
Dispersion correction	-0.017532261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34244	-11.92384	0.41860
y	2.74674	-2.10194	0.64479
z	11.74581	-9.75896	1.98684
μ [Debye]			5.41501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18774402	Eh
Final Single Point Energy	-2042.20527629
CPCM Dielectric	-0.02025204	Eh
Nuclear Repulsion	1686.89931344	Eh
Dispersion correction	-0.017532261	Eh

Report data

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