Terbufos_CONF293_gas

Title:	Terbufos_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391749
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_CONF293_gas
S	3.408645	0.202387	-0.139901
S	0.712425	1.365515	0.762289
S	-1.271278	0.049261	-1.699307
P	-1.078989	0.477488	0.170876
O	-1.231598	-0.745324	1.188988
O	-2.146186	1.503812	0.786909
C	3.030936	-1.585704	0.089407
C	4.415418	-2.233846	0.093234
C	2.339613	-1.833443	1.424887
C	2.202795	-2.132298	-1.064879
C	1.865491	0.977348	-0.614383
C	-2.083289	-1.865060	0.911398
C	-2.430696	2.739007	0.116942
C	-3.553120	-1.520099	0.984335
C	-3.751996	2.654872	-0.610633
H	5.049353	-1.825843	0.882272
H	4.317310	-3.306218	0.272809
H	4.927681	-2.095901	-0.859328
H	1.359938	-1.363375	1.475059
H	2.934675	-1.450088	2.253358
H	2.202487	-2.907761	1.575170
H	2.662466	-1.911111	-2.028610
H	2.121503	-3.218018	-0.973236
H	1.185734	-1.737970	-1.074964
H	2.147458	1.933581	-1.052362
H	1.325477	0.421751	-1.381347
H	-1.830721	-2.277688	-0.068199
H	-1.818786	-2.603320	1.667468
H	-2.452598	3.504493	0.892870
H	-1.624179	2.998460	-0.574874
H	-3.805891	-1.052122	1.934838
H	-3.850626	-0.851739	0.177075
H	-4.141169	-2.433652	0.889675
H	-4.561524	2.396475	0.071591
H	-3.987231	3.619375	-1.061370
H	-3.711973	1.910217	-1.404497

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	1.841878
S1	C11	1.790816
S2	C11	1.837243
S2	P4	2.085072
S3	P4	1.928195
P4	O6	1.603667
P4	O5	1.598471
O5	C12	1.433960
O6	C13	1.433704
C7	C8	1.528690
C7	C10	1.522156
C7	C9	1.524076
C8	H16	1.091293
C8	H17	1.091721
C8	H18	1.090329
C9	H21	1.093411
C9	H20	1.089690
C9	H19	1.087770
C10	H22	1.090412
C10	H23	1.092609
C10	H24	1.090876
C11	H25	1.088904
C11	H26	1.090200
C12	H28	1.089326
C12	C14	1.511529
C12	H27	1.092549
C13	H29	1.090189
C13	H30	1.093798
C13	C15	1.510721
C14	H31	1.089198
C14	H32	1.089442
C14	H33	1.090569
C15	H34	1.089740
C15	H36	1.089189
C15	H35	1.090305

Total SCF energy

	Value	Units
Total Energy	-2042.18019942	Eh
Nuclear Repulsion	1717.09881678	Eh
Electronic Energy	-3759.27901620	Eh
One Electron Energy	-6228.94170100	Eh
Two Electron Energy	2469.66268480	Eh
Potential Energy	-4079.18396696	Eh
Kinetic Energy	2037.00376754	Eh
Virial Ratio	2.00254120
Dispersion correction	-0.018791424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36443	1.70191	-0.66251
y	-12.52607	12.24928	-0.27679
z	0.12218	0.05534	0.17752
μ [Debye]			1.87999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18019942	Eh
Final Single Point Energy	-2042.19899084
Nuclear Repulsion	1717.09881678	Eh
Dispersion correction	-0.018791424	Eh

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