Terbufos_CONF522_gas

Title:	Terbufos_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391612
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_CONF522_gas
S	1.570780	-1.665472	0.936846
S	-0.107210	0.494334	2.172414
S	0.148717	2.513128	-0.575704
P	-0.878580	1.186378	0.352687
O	-1.154195	-0.082584	-0.579464
O	-2.306420	1.625259	0.942789
C	2.856191	-1.576633	-0.379099
C	2.420165	-0.649311	-1.506276
C	4.194587	-1.145271	0.207447
C	2.948514	-3.012633	-0.891048
C	1.554713	0.011317	1.618217
C	-1.897848	-1.230085	-0.155262
C	-3.038179	2.733182	0.402849
C	-1.661852	-2.336622	-1.152981
C	-3.676249	2.402721	-0.927275
H	2.304161	0.385627	-1.184178
H	3.169492	-0.656947	-2.301972
H	1.467252	-0.962473	-1.930641
H	4.969340	-1.175499	-0.562761
H	4.501049	-1.801973	1.021752
H	4.163460	-0.124053	0.589598
H	1.994203	-3.357358	-1.293055
H	3.684442	-3.068631	-1.695709
H	3.257111	-3.703285	-0.105193
H	2.183916	0.081282	2.504717
H	1.909523	0.745896	0.893210
H	-1.570388	-1.540202	0.840085
H	-2.958203	-0.970777	-0.098718
H	-3.792660	2.963873	1.154046
H	-2.375790	3.596693	0.309907
H	-0.608811	-2.614535	-1.173558
H	-2.238993	-3.215925	-0.866679
H	-1.967894	-2.044234	-2.157045
H	-4.292540	3.240703	-1.254076
H	-2.924663	2.226017	-1.696519
H	-4.317167	1.524167	-0.854942

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	1.841707
S1	C11	1.810013
S2	P4	2.094121
S2	C11	1.817258
S3	P4	1.917685
P4	O6	1.606102
P4	O5	1.598479
O5	C12	1.431686
O6	C13	1.433353
C7	C9	1.523618
C7	C10	1.527322
C7	C8	1.523343
C8	H17	1.093015
C8	H16	1.090092
C8	H18	1.089128
C9	H21	1.090823
C9	H20	1.090078
C9	H19	1.092875
C10	H23	1.091881
C10	H22	1.091400
C10	H24	1.090780
C11	H26	1.091390
C11	H25	1.089346
C12	H27	1.092757
C12	H28	1.093065
C12	C14	1.508496
C13	H30	1.092268
C13	H29	1.089384
C13	C15	1.511809
C14	H31	1.089291
C14	H33	1.089632
C14	H32	1.090062
C15	H35	1.089882
C15	H34	1.090334
C15	H36	1.089892

Total SCF energy

	Value	Units
Total Energy	-2042.18014784	Eh
Nuclear Repulsion	1736.41390203	Eh
Electronic Energy	-3778.59404987	Eh
One Electron Energy	-6267.69401352	Eh
Two Electron Energy	2489.09996365	Eh
Potential Energy	-4079.18205634	Eh
Kinetic Energy	2037.00190850	Eh
Virial Ratio	2.00254209
Dispersion correction	-0.019474161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52790	-5.92247	-0.39456
y	-13.25403	12.68703	-0.56700
z	-13.18421	13.00885	-0.17537
μ [Debye]			1.81150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18014784	Eh
Final Single Point Energy	-2042.199622
Nuclear Repulsion	1736.41390203	Eh
Dispersion correction	-0.019474161	Eh

Report data

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