Tebupirimfos_CONF13_gas

Title:	Tebupirimfos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393212
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_CONF13_gas
S	1.530033	-0.044499	1.802649
P	1.824861	-0.298859	-0.069882
O	3.033097	0.485988	-0.744159
O	0.614600	0.146809	-1.056309
O	2.054609	-1.794964	-0.570562
N	-2.839348	1.055627	-0.688045
N	-2.580044	-1.155293	0.057548
C	-4.797779	-0.177762	0.130441
C	-5.395930	-1.316461	-0.705575
C	-5.529591	1.123793	-0.183841
C	-4.955316	-0.506262	1.620253
C	-3.317740	-0.074777	-0.188218
C	3.495840	1.763225	-0.249730
C	-0.705275	0.040586	-0.728808
C	-1.543991	1.115706	-0.951263
C	-1.290551	-1.105238	-0.208567
C	4.834211	2.012665	-0.910525
C	2.486423	2.858026	-0.538090
C	2.770404	-2.747928	0.227142
C	4.240105	-2.419829	0.367274
H	-6.458552	-1.427927	-0.482157
H	-4.903583	-2.264881	-0.494061
H	-5.302396	-1.116059	-1.774426
H	-6.588128	1.014285	0.058862
H	-5.137804	1.960552	0.393761
H	-5.452308	1.390435	-1.237520
H	-4.541817	0.285516	2.247340
H	-4.452993	-1.438020	1.876968
H	-6.012534	-0.608924	1.871821
H	3.631158	1.675505	0.832778
H	-1.157161	2.044380	-1.359474
H	-0.708756	-1.999428	-0.010497
H	4.731309	2.108638	-1.991864
H	5.264701	2.938483	-0.529371
H	5.536341	1.206203	-0.701397
H	2.254523	2.911532	-1.602119
H	2.894243	3.821368	-0.231267
H	1.560003	2.708929	0.016747
H	2.297502	-2.823118	1.209358
H	2.632725	-3.696808	-0.289374
H	4.710537	-2.271435	-0.603799
H	4.398278	-1.527898	0.973174
H	4.745747	-3.247060	0.865792

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	1.912589
P2	O4	1.623696
P2	O3	1.590745
P2	O5	1.594301
O3	C13	1.445657
O4	C14	1.364042
O5	C19	1.434167
N6	C12	1.325330
N6	C15	1.323194
N7	C16	1.317617
N7	C12	1.331207
C8	C12	1.517453
C8	C10	1.525899
C8	C11	1.533711
C8	C9	1.534061
C9	H23	1.091491
C9	H21	1.091561
C9	H22	1.089332
C10	H25	1.089627
C10	H24	1.091511
C10	H26	1.089638
C11	H28	1.089222
C11	H29	1.091575
C11	H27	1.091390
C13	H30	1.094454
C13	C18	1.516794
C13	C17	1.513310
C14	C15	1.381598
C14	C16	1.387844
C15	H31	1.085684
C16	H32	1.085031
C17	H34	1.089834
C17	H33	1.090456
C17	H35	1.089542
C18	H36	1.090320
C18	H37	1.090177
C18	H38	1.090105
C19	C20	1.512385
C19	H40	1.089090
C19	H39	1.092721
C20	H42	1.089805
C20	H43	1.090186
C20	H41	1.089179

Total SCF energy

	Value	Units
Total Energy	-1584.17662071	Eh
Nuclear Repulsion	2001.57016397	Eh
Electronic Energy	-3585.74678467	Eh
One Electron Energy	-6151.73529868	Eh
Two Electron Energy	2565.98851401	Eh
Potential Energy	-3163.12981735	Eh
Kinetic Energy	1578.95319665	Eh
Virial Ratio	2.00330816
Dispersion correction	-0.021070132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18585	8.58582	1.39997
y	3.23870	-3.25855	-0.01985
z	0.36917	-0.70160	-0.33242
μ [Debye]			3.65772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17662071	Eh
Final Single Point Energy	-1584.19769084
Nuclear Repulsion	2001.57016397	Eh
Dispersion correction	-0.021070132	Eh

Report data

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