Terbufos_CONF429_water

Title:	Terbufos_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390960
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_CONF429_water
S	1.574794	-1.601650	-0.168919
S	-0.201160	-0.333143	1.847450
S	-0.167499	1.943930	-0.711246
P	-1.238544	0.836790	0.442255
O	-2.275110	-0.138901	-0.291030
O	-2.233828	1.569662	1.455081
C	3.211036	-1.243476	-0.939944
C	4.320790	-1.341708	0.096648
C	3.374934	-2.336180	-1.991380
C	3.204833	0.125197	-1.605958
C	1.469897	-0.369504	1.148129
C	-1.891166	-1.009071	-1.375874
C	-2.852636	2.832496	1.116172
C	-2.008382	-2.449000	-0.947070
C	-3.857507	2.722682	-0.003582
H	5.289515	-1.192900	-0.387068
H	4.227100	-0.580435	0.872894
H	4.333009	-2.320148	0.578473
H	2.571522	-2.311819	-2.729532
H	3.398385	-3.330245	-1.542634
H	4.316838	-2.188613	-2.523372
H	3.061912	0.934693	-0.890082
H	4.164999	0.295244	-2.099507
H	2.420052	0.197804	-2.358497
H	2.115790	-0.622814	1.988807
H	1.732264	0.627144	0.795046
H	-2.568624	-0.786603	-2.199776
H	-0.876751	-0.780809	-1.708709
H	-3.332370	3.156220	2.037836
H	-2.072285	3.555080	0.870391
H	-3.023938	-2.691887	-0.634284
H	-1.754403	-3.094312	-1.788321
H	-1.326490	-2.680781	-0.129737
H	-4.629630	1.985872	0.215263
H	-4.344779	3.690494	-0.126691
H	-3.389689	2.471966	-0.955600

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	1.843924
S1	C11	1.806600
S2	P4	2.102256
S2	C11	1.811851
S3	P4	1.924438
P4	O6	1.597970
P4	O5	1.601296
O5	C12	1.442739
O6	C13	1.446559
C7	C8	1.521751
C7	C9	1.525248
C7	C10	1.522130
C8	H16	1.092956
C8	H18	1.090711
C8	H17	1.091271
C9	H20	1.090912
C9	H19	1.091299
C9	H21	1.091776
C10	H23	1.092898
C10	H22	1.090041
C10	H24	1.089710
C11	H26	1.089409
C11	H25	1.089992
C12	C14	1.506986
C12	H27	1.089613
C12	H28	1.091751
C13	H30	1.091551
C13	H29	1.088304
C13	C15	1.508534
C14	H33	1.089372
C14	H31	1.090038
C14	H32	1.090246
C15	H36	1.089977
C15	H35	1.090527
C15	H34	1.089475

Solvation input


CPCM Dielectric	-0.01749338Eh
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	-2042.18428043	Eh
Nuclear Repulsion	1719.72931788	Eh
Electronic Energy	-3761.91359831	Eh
One Electron Energy	-6235.17009338	Eh
Two Electron Energy	2473.25649507	Eh
Potential Energy	-4079.16603607	Eh
Kinetic Energy	2036.98175564	Eh
Virial Ratio	2.00255404
Dispersion correction	-0.018210772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79181	-10.23829	0.55352
y	-6.46805	6.38481	-0.08324
z	-12.10302	11.68736	-0.41566
μ [Debye]			1.77213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18428043	Eh
Final Single Point Energy	-2042.20249121
CPCM Dielectric	-0.01749338	Eh
Nuclear Repulsion	1719.72931788	Eh
Dispersion correction	-0.018210772	Eh

Report data

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