Terbufos_CONF512_gas

Title:	Terbufos_CONF512_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391620
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_CONF512_gas
S	1.735799	-1.488552	0.460070
S	0.244133	0.578976	1.975844
S	-0.551480	1.242369	-1.297767
P	-1.144159	0.578624	0.410900
O	-1.808337	-0.879227	0.374815
O	-2.243785	1.426047	1.202157
C	3.072965	-1.501466	-0.804786
C	4.393968	-1.061441	-0.185409
C	3.156786	-2.963316	-1.237466
C	2.708756	-0.626200	-1.997456
C	1.746067	0.225070	1.031475
C	-1.726293	-1.771750	-0.741055
C	-3.472402	1.799363	0.561819
C	-2.921032	-1.609052	-1.652168
C	-3.429862	3.245289	0.125344
H	4.651460	-1.673344	0.679135
H	5.200191	-1.152378	-0.917468
H	4.368842	-0.018205	0.132915
H	2.213413	-3.308951	-1.663553
H	3.413229	-3.616829	-0.402544
H	3.927264	-3.078052	-2.002713
H	2.614839	0.426205	-1.730920
H	3.486989	-0.698773	-2.761394
H	1.762280	-0.932303	-2.440769
H	2.567894	0.416977	1.721804
H	1.809566	0.924806	0.197592
H	-0.794183	-1.612514	-1.285220
H	-1.691240	-2.772015	-0.309941
H	-3.684551	1.147449	-0.290737
H	-4.257245	1.630987	1.299906
H	-2.922690	-0.625907	-2.122733
H	-2.883497	-2.356119	-2.445949
H	-3.857565	-1.744380	-1.110875
H	-2.664393	3.401798	-0.633354
H	-4.393593	3.529143	-0.299267
H	-3.225163	3.906131	0.966958

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	1.840663
S1	C11	1.806408
S2	C11	1.809112
S2	P4	2.091986
S3	P4	1.926491
P4	O5	1.602424
P4	O6	1.597933
O5	C12	1.431256
O6	C13	1.434886
C7	C8	1.523909
C7	C9	1.526841
C7	C10	1.523549
C8	H18	1.091010
C8	H16	1.090029
C8	H17	1.092783
C9	H21	1.091972
C9	H19	1.091314
C9	H20	1.090842
C10	H23	1.092939
C10	H22	1.089687
C10	H24	1.089056
C11	H26	1.090424
C11	H25	1.090313
C12	H28	1.089779
C12	H27	1.091009
C12	C14	1.511290
C13	H29	1.094007
C13	H30	1.090459
C13	C15	1.510967
C14	H33	1.090140
C14	H32	1.090691
C14	H31	1.089958
C15	H34	1.089064
C15	H35	1.090709
C15	H36	1.089462

Total SCF energy

	Value	Units
Total Energy	-2042.17945372	Eh
Nuclear Repulsion	1727.09728813	Eh
Electronic Energy	-3769.27674185	Eh
One Electron Energy	-6249.19265489	Eh
Two Electron Energy	2479.91591304	Eh
Potential Energy	-4079.18898460	Eh
Kinetic Energy	2037.00953088	Eh
Virial Ratio	2.00253800
Dispersion correction	-0.018362933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63013	-6.61117	0.01896
y	-6.77805	6.42573	-0.35232
z	-14.84610	14.36516	-0.48093
μ [Debye]			1.51613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17945372	Eh
Final Single Point Energy	-2042.19781666
Nuclear Repulsion	1727.09728813	Eh
Dispersion correction	-0.018362933	Eh

Report data

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