Tebupirimfos_CONF95_gas

Title:	Tebupirimfos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF95_gas
S	1.655397	0.354483	1.945187
P	1.781155	0.001747	0.069330
O	3.068065	0.532932	-0.696563
O	0.612803	0.638189	-0.861808
O	1.696224	-1.521745	-0.389355
N	-2.717692	0.988131	0.483863
N	-2.653880	-0.889202	-0.929582
C	-4.746328	-0.348022	0.173384
C	-5.406219	0.795295	0.939101
C	-4.800338	-1.629230	1.016909
C	-5.489224	-0.577785	-1.146583
C	-3.286659	-0.050738	-0.111855
C	3.788297	1.718726	-0.294126
C	-0.702976	0.387686	-0.583973
C	-1.433244	1.206389	0.255812
C	-1.374524	-0.674582	-1.166296
C	5.125010	1.663910	-1.002207
C	2.998203	2.967982	-0.630999
C	2.239411	-2.583705	0.405528
C	3.751365	-2.582463	0.424810
H	-5.374586	1.728799	0.376837
H	-4.924506	0.976653	1.898680
H	-6.453701	0.552504	1.126431
H	-4.280271	-1.499887	1.967756
H	-5.836511	-1.891082	1.238973
H	-4.344363	-2.468187	0.491314
H	-5.051659	-1.397410	-1.713784
H	-5.470673	0.315174	-1.773943
H	-6.534703	-0.819859	-0.948035
H	3.942147	1.668132	0.788240
H	-0.970699	2.055553	0.747669
H	-0.863137	-1.354804	-1.839562
H	5.666624	0.750210	-0.759224
H	5.002163	1.713808	-2.084622
H	5.739471	2.509573	-0.694308
H	2.072015	3.026372	-0.059842
H	2.754675	3.006554	-1.692939
H	3.587248	3.851758	-0.385374
H	1.837943	-2.517881	1.419309
H	1.857444	-3.495216	-0.052178
H	4.106351	-3.479609	0.932416
H	4.163313	-2.579572	-0.583687
H	4.146832	-1.722759	0.965420

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	P2	1.912871
P2	O4	1.623922
P2	O3	1.588989
P2	O5	1.593309
O3	C13	1.444575
O4	C14	1.367925
O5	C19	1.433405
N6	C12	1.325840
N6	C15	1.322668
N7	C16	1.318653
N7	C12	1.331206
C8	C12	1.516698
C8	C9	1.526091
C8	C10	1.534909
C8	C11	1.531992
C9	H22	1.088912
C9	H23	1.091448
C9	H21	1.090216
C10	H26	1.089960
C10	H25	1.091574
C10	H24	1.091471
C11	H27	1.088561
C11	H29	1.091351
C11	H28	1.091467
C13	C18	1.516038
C13	H30	1.094416
C13	C17	1.513666
C14	C15	1.381595
C14	C16	1.385096
C15	H31	1.084874
C16	H32	1.085129
C17	H35	1.089729
C17	H33	1.089603
C17	H34	1.090506
C18	H38	1.090122
C18	H36	1.089704
C18	H37	1.090188
C19	C20	1.512077
C19	H40	1.089149
C19	H39	1.092365
C20	H41	1.090206
C20	H43	1.089837
C20	H42	1.089392

Total SCF energy

	Value	Units
Total Energy	-1584.17831064	Eh
Nuclear Repulsion	2003.45140634	Eh
Electronic Energy	-3587.62971698	Eh
One Electron Energy	-6155.58108158	Eh
Two Electron Energy	2567.95136460	Eh
Potential Energy	-3163.15637609	Eh
Kinetic Energy	1578.97806545	Eh
Virial Ratio	2.00329342
Dispersion correction	-0.020867931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59951	7.91153	1.31202
y	-1.64852	1.46205	-0.18646
z	-1.12211	0.69703	-0.42508
μ [Debye]			3.53745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17831064	Eh
Final Single Point Energy	-1584.19917857
Nuclear Repulsion	2003.45140634	Eh
Dispersion correction	-0.020867931	Eh

Report data

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