Terbufos_CONF306_gas

Title:	Terbufos_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391738
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_CONF306_gas
S	1.944943	-0.635634	1.245930
S	0.331637	0.397048	-1.192086
S	-2.918710	0.149059	-1.543042
P	-1.536665	0.543538	-0.275516
O	-1.454920	-0.325356	1.059575
O	-1.538441	1.983894	0.431509
C	3.399964	-1.344470	0.369797
C	4.579561	-0.381458	0.428397
C	3.720778	-2.608319	1.165709
C	3.065568	-1.706311	-1.070989
C	1.455848	0.752050	0.214608
C	-1.969130	-1.662788	1.124179
C	-1.656327	3.167120	-0.369168
C	-1.185232	-2.654911	0.294083
C	-3.056722	3.727787	-0.285351
H	4.374678	0.553454	-0.095527
H	4.842237	-0.138354	1.457424
H	5.454487	-0.827818	-0.050542
H	2.895264	-3.320164	1.135613
H	3.937880	-2.382335	2.210640
H	4.600353	-3.096717	0.741980
H	3.906676	-2.238550	-1.522138
H	2.184489	-2.343800	-1.132832
H	2.880384	-0.825038	-1.686047
H	0.985704	1.485386	0.868045
H	2.329697	1.237363	-0.219801
H	-1.919611	-1.919657	2.181387
H	-3.019367	-1.655679	0.824107
H	-0.924863	3.873492	0.025986
H	-1.382941	2.962867	-1.408609
H	-1.568333	-3.657735	0.486893
H	-1.292061	-2.459526	-0.772480
H	-0.126707	-2.633035	0.548589
H	-3.779285	3.033539	-0.711880
H	-3.337891	3.933901	0.747026
H	-3.112180	4.663245	-0.842985

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	1.796804
S1	C7	1.840419
S2	C11	1.835392
S2	P4	2.086172
S3	P4	1.916320
P4	O6	1.604529
P4	O5	1.595032
O5	C12	1.434333
O6	C13	1.433529
C7	C10	1.522700
C7	C9	1.527649
C7	C8	1.523901
C8	H18	1.092756
C8	H17	1.089493
C8	H16	1.091116
C9	H21	1.091664
C9	H20	1.090909
C9	H19	1.090460
C10	H23	1.089274
C10	H22	1.092830
C10	H24	1.090519
C11	H26	1.089886
C11	H25	1.088943
C12	H27	1.089093
C12	H28	1.092287
C12	C14	1.512569
C13	C15	1.510788
C13	H30	1.094028
C13	H29	1.090939
C14	H33	1.088911
C14	H32	1.089562
C14	H31	1.090687
C15	H35	1.089652
C15	H36	1.090465
C15	H34	1.089038

Total SCF energy

	Value	Units
Total Energy	-2042.18033498	Eh
Nuclear Repulsion	1715.83758675	Eh
Electronic Energy	-3758.01792173	Eh
One Electron Energy	-6226.48292715	Eh
Two Electron Energy	2468.46500542	Eh
Potential Energy	-4079.18525910	Eh
Kinetic Energy	2037.00492413	Eh
Virial Ratio	2.00254070
Dispersion correction	-0.018412480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01529	-16.78023	1.23506
y	-5.99660	6.14305	0.14645
z	3.38813	-3.01884	0.36929
μ [Debye]			3.29768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18033498	Eh
Final Single Point Energy	-2042.19874746
Nuclear Repulsion	1715.83758675	Eh
Dispersion correction	-0.018412480	Eh

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