Tebupirimfos_CONF70_gas

Title:	Tebupirimfos_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393114
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_CONF70_gas
S	1.687575	-0.235963	1.890984
P	1.840857	-0.294584	-0.015008
O	2.112592	1.072215	-0.776981
O	0.532834	-0.821571	-0.819169
O	2.941876	-1.257643	-0.636518
N	-2.455753	0.966166	0.221627
N	-3.027595	-1.120120	-0.684944
C	-4.818844	0.326228	0.085549
C	-5.035114	1.636556	0.837061
C	-5.433672	-0.828850	0.884115
C	-5.492771	0.404837	-1.290803
C	-3.342763	0.048613	-0.128890
C	2.875276	2.153498	-0.195820
C	-0.755877	-0.478998	-0.547157
C	-1.172165	0.714755	0.015712
C	-1.753506	-1.381934	-0.886713
C	4.355870	1.829817	-0.221005
C	2.528770	3.395079	-0.988962
C	3.270171	-2.520041	-0.036084
C	4.590799	-2.428354	0.690467
H	-4.561176	1.622803	1.818448
H	-6.104077	1.802329	0.982327
H	-4.632206	2.489861	0.292859
H	-4.980237	-0.913793	1.873248
H	-6.502612	-0.658701	1.024519
H	-5.305543	-1.780636	0.370791
H	-6.563826	0.581874	-1.176550
H	-5.360588	-0.521535	-1.849204
H	-5.083862	1.222641	-1.886903
H	2.548269	2.278358	0.841420
H	-0.472475	1.488905	0.309889
H	-1.499302	-2.335709	-1.339011
H	4.925021	2.680542	0.154227
H	4.592783	0.974776	0.412147
H	4.694412	1.615111	-1.234785
H	3.039120	4.257845	-0.561329
H	1.457909	3.595771	-0.965613
H	2.838395	3.301480	-2.030250
H	2.481002	-2.840159	0.648157
H	3.314995	-3.238362	-0.854592
H	4.522940	-1.743350	1.535035
H	4.868745	-3.409985	1.074793
H	5.385504	-2.090940	0.025536

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	1.913044
P2	O4	1.623365
P2	O5	1.589340
P2	O3	1.588264
O3	C13	1.445202
O4	C14	1.360927
O5	C19	1.435948
N6	C15	1.324087
N6	C12	1.323462
N7	C12	1.332090
N7	C16	1.316267
C8	C11	1.534504
C8	C9	1.525943
C8	C12	1.517191
C8	C10	1.532947
C9	H23	1.089321
C9	H21	1.089921
C9	H22	1.091451
C10	H26	1.088951
C10	H25	1.091465
C10	H24	1.091422
C11	H29	1.091488
C11	H27	1.091584
C11	H28	1.089701
C13	C17	1.515771
C13	H30	1.094710
C13	C18	1.513494
C14	C16	1.387752
C14	C15	1.383894
C15	H31	1.084165
C16	H32	1.085762
C17	H34	1.090002
C17	H33	1.090167
C17	H35	1.090165
C18	H36	1.089813
C18	H38	1.090371
C18	H37	1.089755
C19	H39	1.092451
C19	H40	1.089931
C19	C20	1.510080
C20	H42	1.090211
C20	H41	1.089555
C20	H43	1.089742

Total SCF energy

	Value	Units
Total Energy	-1584.17675508	Eh
Nuclear Repulsion	1990.02047828	Eh
Electronic Energy	-3574.19723336	Eh
One Electron Energy	-6128.59784638	Eh
Two Electron Energy	2554.40061301	Eh
Potential Energy	-3163.13762046	Eh
Kinetic Energy	1578.96086537	Eh
Virial Ratio	2.00330337
Dispersion correction	-0.020563250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.31353	8.65769	1.34416
y	7.59658	-7.61987	-0.02330
z	-0.31852	-0.11471	-0.43324
μ [Debye]			3.59015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17675508	Eh
Final Single Point Energy	-1584.19731833
Nuclear Repulsion	1990.02047828	Eh
Dispersion correction	-0.020563250	Eh

Report data

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