Terbufos_CONF99_gas

Title:	Terbufos_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391547
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_CONF99_gas
S	2.111649	-0.080361	-0.976422
S	0.042222	-0.855237	1.188599
S	-1.483547	0.167729	-1.692256
P	-1.599688	-0.001138	0.220990
O	-2.764953	-0.923074	0.809466
O	-1.886325	1.360376	1.021369
C	3.642955	-0.098005	0.045943
C	4.402307	-1.405086	-0.144863
C	4.461429	1.063826	-0.515052
C	3.340898	0.142625	1.519198
C	1.085099	-1.350535	-0.230914
C	-4.115023	-0.755869	0.348225
C	-1.393426	2.630580	0.582231
C	-4.520206	-1.937188	-0.500733
C	0.078213	2.824184	0.872749
H	4.643069	-1.574872	-1.193718
H	5.337323	-1.383040	0.420345
H	3.836699	-2.266362	0.213800
H	3.944819	2.015616	-0.387194
H	4.672748	0.931954	-1.577137
H	5.417182	1.128237	0.008595
H	2.750495	1.046698	1.664509
H	2.794112	-0.685254	1.971197
H	4.275852	0.250771	2.074912
H	0.440255	-1.737405	-1.017810
H	1.688227	-2.180218	0.137313
H	-4.735799	-0.674335	1.241006
H	-4.225913	0.173496	-0.216687
H	-1.592175	2.748850	-0.485884
H	-1.994924	3.363238	1.120207
H	-5.566026	-1.840553	-0.793968
H	-3.916841	-1.988215	-1.406202
H	-4.409336	-2.872989	0.046190
H	0.357700	3.849834	0.628380
H	0.302774	2.654465	1.925538
H	0.699883	2.158283	0.273582

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	1.841315
S1	C11	1.795252
S2	P4	2.088449
S2	C11	1.829735
S3	P4	1.924192
P4	O5	1.598159
P4	O6	1.605144
O5	C12	1.436450
O6	C13	1.431506
C7	C8	1.523641
C7	C9	1.527896
C7	C10	1.523030
C8	H16	1.089445
C8	H18	1.091031
C8	H17	1.092795
C9	H20	1.090904
C9	H19	1.090476
C9	H21	1.091705
C10	H24	1.093002
C10	H22	1.089513
C10	H23	1.090258
C11	H25	1.088438
C11	H26	1.089830
C12	H27	1.090444
C12	C14	1.510105
C12	H28	1.093225
C13	C15	1.512483
C13	H29	1.092867
C13	H30	1.089957
C14	H33	1.089560
C14	H31	1.090442
C14	H32	1.089278
C15	H35	1.089769
C15	H34	1.090774
C15	H36	1.090366

Total SCF energy

	Value	Units
Total Energy	-2042.17918951	Eh
Nuclear Repulsion	1713.59597608	Eh
Electronic Energy	-3755.77516559	Eh
One Electron Energy	-6222.27286669	Eh
Two Electron Energy	2466.49770111	Eh
Potential Energy	-4079.19008248	Eh
Kinetic Energy	2037.01089297	Eh
Virial Ratio	2.00253720
Dispersion correction	-0.017886066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39644	-15.09170	0.30474
y	3.02840	-2.87976	0.14864
z	3.11962	-2.49870	0.62092
μ [Debye]			1.79822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17918951	Eh
Final Single Point Energy	-2042.19707558
Nuclear Repulsion	1713.59597608	Eh
Dispersion correction	-0.017886066	Eh

Report data

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