Terbufos_CONF249_gas

Title:	Terbufos_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391781
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_CONF249_gas
S	2.154995	0.409084	-1.033184
S	0.200359	-1.746748	0.058346
S	-1.738520	0.378605	-1.767700
P	-1.241853	-0.240996	-0.014068
O	-2.329332	-1.035364	0.847426
O	-0.778155	0.908493	1.004412
C	3.348582	0.126454	0.345456
C	2.675360	0.331151	1.698225
C	3.980664	-1.254978	0.259292
C	4.410823	1.203309	0.127781
C	1.301131	-1.153369	-1.267331
C	-3.639854	-0.482360	1.041664
C	-0.528441	2.264463	0.613892
C	-4.639488	-1.123400	0.107251
C	-1.776237	3.109786	0.726462
H	3.409099	0.211271	2.499719
H	2.254592	1.333180	1.779089
H	1.871578	-0.382523	1.864933
H	4.784146	-1.335335	0.994802
H	4.411644	-1.441426	-0.725223
H	3.266060	-2.047497	0.484010
H	4.942054	1.060523	-0.813149
H	3.973410	2.203320	0.119930
H	5.139529	1.171659	0.940336
H	0.707251	-1.023333	-2.173157
H	1.999015	-1.971451	-1.442821
H	-3.892158	-0.674895	2.084449
H	-3.631252	0.602885	0.905969
H	0.246633	2.620160	1.292814
H	-0.123878	2.298940	-0.398183
H	-4.401638	-0.901235	-0.931709
H	-4.662221	-2.204805	0.235372
H	-5.637527	-0.737786	0.318549
H	-2.529209	2.793852	0.004688
H	-2.202785	3.064897	1.728596
H	-1.532449	4.151347	0.513346

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	1.845312
S1	C11	1.795875
S2	P4	2.086267
S2	C11	1.822421
S3	P4	1.925048
P4	O5	1.598688
P4	O6	1.604258
O5	C12	1.435622
O6	C13	1.433010
C7	C10	1.528187
C7	C8	1.524832
C7	C9	1.521613
C8	H16	1.093223
C8	H17	1.089792
C8	H18	1.087744
C9	H21	1.090524
C9	H19	1.092253
C9	H20	1.090769
C10	H24	1.091906
C10	H22	1.089928
C10	H23	1.091519
C11	H26	1.089540
C11	H25	1.090928
C12	H27	1.090013
C12	C14	1.511069
C12	H28	1.093729
C13	H29	1.090044
C13	C15	1.511370
C13	H30	1.090484
C14	H32	1.089205
C14	H31	1.088746
C14	H33	1.090608
C15	H35	1.090060
C15	H36	1.090734
C15	H34	1.089834

Total SCF energy

	Value	Units
Total Energy	-2042.17907237	Eh
Nuclear Repulsion	1740.87808957	Eh
Electronic Energy	-3783.05716193	Eh
One Electron Energy	-6276.71014250	Eh
Two Electron Energy	2493.65298056	Eh
Potential Energy	-4079.19562209	Eh
Kinetic Energy	2037.01654972	Eh
Virial Ratio	2.00253435
Dispersion correction	-0.018970265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80834	-8.48183	0.32651
y	8.17046	-7.88420	0.28626
z	9.18573	-8.31821	0.86752
μ [Debye]			2.46586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17907237	Eh
Final Single Point Energy	-2042.19804263
Nuclear Repulsion	1740.87808957	Eh
Dispersion correction	-0.018970265	Eh

Report data

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