Terbufos_CONF348_gas

Title:	Terbufos_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391710
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_CONF348_gas
S	1.674587	-1.578466	0.884636
S	-0.186163	0.606812	1.748931
S	-0.034342	2.144333	-1.279638
P	-1.021664	0.955653	-0.147361
O	-1.300383	-0.453416	-0.828316
O	-2.488864	1.407823	0.313407
C	2.876536	-1.610869	-0.512087
C	3.145192	-3.099179	-0.725123
C	2.262743	-1.006371	-1.767509
C	4.167271	-0.897592	-0.130143
C	1.512684	0.185518	1.263918
C	-1.964898	-1.541457	-0.171298
C	-2.790982	2.749755	0.711208
C	-1.658934	-2.809553	-0.929159
C	-4.220121	3.053257	0.331057
H	2.230484	-3.642751	-0.967303
H	3.836059	-3.230943	-1.560146
H	3.591881	-3.559579	0.156736
H	1.336638	-1.511341	-2.038855
H	2.960418	-1.100301	-2.603586
H	2.031507	0.052882	-1.656432
H	4.608032	-1.326777	0.769724
H	4.895644	-0.984666	-0.940114
H	4.010780	0.167774	0.043483
H	2.138449	0.461155	2.111639
H	1.796759	0.809451	0.414405
H	-1.614108	-1.623940	0.860311
H	-3.038681	-1.341402	-0.152924
H	-2.643558	2.835145	1.790466
H	-2.104845	3.445237	0.221567
H	-2.173280	-3.647362	-0.458042
H	-1.990779	-2.750336	-1.965298
H	-0.589551	-3.017181	-0.911848
H	-4.916424	2.361866	0.804896
H	-4.477844	4.062187	0.652942
H	-4.358709	2.998122	-0.748025

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	1.842978
S1	C11	1.811548
S2	P4	2.101351
S2	C11	1.816262
S3	P4	1.915676
P4	O6	1.602948
P4	O5	1.589610
O5	C12	1.434255
O6	C13	1.431888
C7	C8	1.527294
C7	C10	1.523365
C7	C9	1.522578
C8	H17	1.091752
C8	H16	1.091244
C8	H18	1.090493
C9	H20	1.092977
C9	H21	1.089874
C9	H19	1.089171
C10	H24	1.090706
C10	H23	1.092777
C10	H22	1.090060
C11	H26	1.091633
C11	H25	1.089123
C12	H27	1.092737
C12	H28	1.092415
C12	C14	1.508653
C13	H29	1.092622
C13	C15	1.509658
C13	H30	1.092807
C14	H31	1.090150
C14	H32	1.089592
C14	H33	1.089490
C15	H35	1.089941
C15	H36	1.089341
C15	H34	1.089671

Total SCF energy

	Value	Units
Total Energy	-2042.18118506	Eh
Nuclear Repulsion	1723.15541069	Eh
Electronic Energy	-3765.33659575	Eh
One Electron Energy	-6241.16312108	Eh
Two Electron Energy	2475.82652533	Eh
Potential Energy	-4079.18258059	Eh
Kinetic Energy	2037.00139553	Eh
Virial Ratio	2.00254285
Dispersion correction	-0.018705521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00747	-6.25100	-0.24353
y	-11.54914	11.17524	-0.37389
z	-5.78823	6.20659	0.41836
μ [Debye]			1.55472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18118506	Eh
Final Single Point Energy	-2042.19989058
Nuclear Repulsion	1723.15541069	Eh
Dispersion correction	-0.018705521	Eh

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