Terbufos_CONF398_gas

Title:	Terbufos_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391680
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_CONF398_gas
S	1.855901	0.236711	1.241686
S	-0.035223	-1.095065	-0.822639
S	-2.686483	0.373556	-2.061095
P	-1.662443	0.161993	-0.457833
O	-2.399038	-0.412481	0.842712
O	-1.051629	1.464140	0.238535
C	3.479307	-0.208968	0.499851
C	3.369456	-0.454586	-0.999132
C	4.340469	1.024964	0.762791
C	4.076292	-1.419448	1.206653
C	0.777907	-1.137647	0.818161
C	-3.518330	-1.299229	0.744652
C	-0.315592	2.401266	-0.557573
C	-3.117200	-2.714610	0.394324
C	0.121738	3.536486	0.333050
H	2.800392	-1.354614	-1.232480
H	2.889748	0.380380	-1.508541
H	4.367583	-0.585538	-1.424503
H	4.415417	1.244473	1.828708
H	3.938628	1.906221	0.261583
H	5.351383	0.857042	0.386569
H	5.061007	-1.649104	0.792166
H	4.190527	-1.238192	2.274986
H	3.463498	-2.313460	1.080870
H	1.322284	-2.081593	0.850647
H	0.011916	-1.191334	1.590356
H	-3.989827	-1.260617	1.726167
H	-4.229461	-0.909751	0.012571
H	0.552786	1.902767	-0.997001
H	-0.951100	2.757979	-1.372223
H	-2.710302	-2.780740	-0.613876
H	-2.376444	-3.105948	1.091643
H	-3.995303	-3.359300	0.442317
H	-0.732456	4.044714	0.778877
H	0.771749	3.179106	1.130175
H	0.676246	4.266288	-0.257194

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	1.839673
S1	C11	1.797305
S2	P4	2.088330
S2	C11	1.831725
S3	P4	1.914123
P4	O5	1.601253
P4	O6	1.598002
O5	C12	1.431346
O6	C13	1.433089
C7	C8	1.522940
C7	C9	1.527523
C7	C10	1.523556
C8	H17	1.089397
C8	H18	1.092862
C8	H16	1.090108
C9	H19	1.090862
C9	H20	1.090550
C9	H21	1.091645
C10	H23	1.089605
C10	H24	1.091144
C10	H22	1.092797
C11	H25	1.090154
C11	H26	1.088995
C12	H27	1.089574
C12	H28	1.092402
C12	C14	1.512263
C13	H29	1.093471
C13	H30	1.093055
C13	C15	1.507711
C14	H33	1.090410
C14	H31	1.089223
C14	H32	1.090009
C15	H36	1.090173
C15	H34	1.089360
C15	H35	1.088872

Total SCF energy

	Value	Units
Total Energy	-2042.18226565	Eh
Nuclear Repulsion	1721.01962837	Eh
Electronic Energy	-3763.20189402	Eh
One Electron Energy	-6236.77112159	Eh
Two Electron Energy	2473.56922757	Eh
Potential Energy	-4079.19756498	Eh
Kinetic Energy	2037.01529933	Eh
Virial Ratio	2.00253654
Dispersion correction	-0.018404067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18157	-20.10961	1.07195
y	-1.43932	0.93831	-0.50101
z	7.16195	-6.41842	0.74353
μ [Debye]			3.55209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18226565	Eh
Final Single Point Energy	-2042.20066972
Nuclear Repulsion	1721.01962837	Eh
Dispersion correction	-0.018404067	Eh

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