Tebupirimfos_CONF123_gas

Title:	Tebupirimfos_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393219
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_CONF123_gas
S	2.077375	-0.090345	1.772657
P	1.985047	0.171656	-0.125302
O	3.162070	0.912383	-0.879138
O	0.721328	1.071855	-0.631844
O	1.825437	-1.137388	-1.017301
N	-2.480412	-0.482145	-1.191885
N	-2.445764	0.411104	0.982927
C	-4.447496	-0.766649	0.197777
C	-5.356042	-0.184129	-0.891273
C	-4.990260	-0.386044	1.572172
C	-4.412125	-2.294802	0.065445
C	-3.039543	-0.240182	-0.006961
C	3.909470	2.064864	-0.423953
C	-0.550042	0.623537	-0.404178
C	-1.248345	-0.056817	-1.389485
C	-1.208075	0.841867	0.791448
C	3.022939	3.157485	0.144086
C	5.009865	1.638071	0.528247
C	1.838781	-2.471023	-0.487948
C	0.448426	-2.936115	-0.125034
H	-6.369971	-0.572966	-0.780634
H	-5.000024	-0.442804	-1.887606
H	-5.410680	0.903893	-0.822555
H	-4.380904	-0.793066	2.378553
H	-5.028852	0.694530	1.708107
H	-6.003642	-0.775662	1.685968
H	-5.416143	-2.706015	0.185457
H	-3.777657	-2.744529	0.831603
H	-4.035759	-2.600685	-0.910250
H	4.362968	2.431200	-1.346553
H	-0.793961	-0.252959	-2.355707
H	-0.727224	1.372174	1.606222
H	2.564043	2.859250	1.087340
H	3.632637	4.039930	0.340196
H	2.237692	3.445358	-0.553596
H	5.661367	2.488359	0.732208
H	5.621006	0.847458	0.093850
H	4.606611	1.283456	1.475438
H	2.267392	-3.087272	-1.277813
H	2.499460	-2.523345	0.379448
H	0.032830	-2.342418	0.689211
H	-0.230882	-2.885024	-0.975543
H	0.488524	-3.973998	0.207679

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	1.918181
P2	O3	1.581875
P2	O5	1.592085
P2	O4	1.632155
O3	C13	1.447070
O4	C14	1.367188
O5	C19	1.434913
N6	C12	1.332373
N6	C15	1.318309
N7	C12	1.325377
N7	C16	1.324423
C8	C10	1.525914
C8	C11	1.534280
C8	C12	1.517042
C8	C9	1.533237
C9	H23	1.091558
C9	H22	1.089193
C9	H21	1.091553
C10	H25	1.089774
C10	H24	1.089602
C10	H26	1.091648
C11	H27	1.091582
C11	H29	1.089585
C11	H28	1.091697
C13	C17	1.517375
C13	H30	1.091354
C13	C18	1.516478
C14	C15	1.386124
C14	C16	1.382099
C15	H31	1.085597
C16	H32	1.084574
C17	H34	1.090367
C17	H35	1.089148
C17	H33	1.090531
C18	H36	1.090433
C18	H38	1.088823
C18	H37	1.089616
C19	H39	1.089659
C19	C20	1.510332
C19	H40	1.091609
C20	H42	1.089695
C20	H41	1.090042
C20	H43	1.090645

Total SCF energy

	Value	Units
Total Energy	-1584.17310568	Eh
Nuclear Repulsion	2038.25987163	Eh
Electronic Energy	-3622.43297730	Eh
One Electron Energy	-6225.20757642	Eh
Two Electron Energy	2602.77459912	Eh
Potential Energy	-3163.13244101	Eh
Kinetic Energy	1578.95933533	Eh
Virial Ratio	2.00330203
Dispersion correction	-0.022540804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46872	15.29556	0.82684
y	-4.97907	5.04198	0.06291
z	1.90871	-2.40629	-0.49758
μ [Debye]			2.45809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17310568	Eh
Final Single Point Energy	-1584.19564648
Nuclear Repulsion	2038.25987163	Eh
Dispersion correction	-0.022540804	Eh

Report data

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