Tebupirimfos_CONF344_gas

Title:	Tebupirimfos_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393154
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_CONF344_gas
S	1.765325	-0.476650	2.339697
P	1.846112	0.123918	0.534042
O	3.120663	1.004261	0.202054
O	0.663065	1.120661	0.020572
O	1.743269	-1.002213	-0.605114
N	-2.716779	0.439409	1.104410
N	-2.489422	-0.180286	-1.151605
C	-4.659818	-0.447964	-0.103549
C	-5.350252	0.392442	-1.185312
C	-5.364811	-0.235505	1.232858
C	-4.733576	-1.929660	-0.492628
C	-3.200385	-0.036457	-0.034052
C	3.400047	1.583241	-1.094157
C	-0.639248	0.699005	0.017869
C	-1.443571	0.802504	1.137243
C	-1.222304	0.180922	-1.127319
C	3.231997	3.084920	-0.991296
C	4.806460	1.172656	-1.475566
C	2.117674	-2.365196	-0.366906
C	3.617153	-2.553082	-0.334814
H	-6.400085	0.105612	-1.269422
H	-4.881238	0.250895	-2.158181
H	-5.317742	1.456393	-0.943773
H	-6.409356	-0.540125	1.146030
H	-4.909437	-0.820591	2.031111
H	-5.344133	0.808938	1.542467
H	-4.251523	-2.113161	-1.452119
H	-5.775838	-2.244373	-0.570503
H	-4.253207	-2.561822	0.256243
H	2.698843	1.189161	-1.836122
H	-1.052750	1.188656	2.072509
H	-0.646555	0.064785	-2.040131
H	3.910559	3.502522	-0.246929
H	3.455936	3.551210	-1.951027
H	2.212762	3.352925	-0.717431
H	4.900009	0.089127	-1.540506
H	5.531527	1.535065	-0.746218
H	5.066989	1.591065	-2.447718
H	1.665890	-2.706406	0.566889
H	1.670180	-2.927323	-1.185921
H	4.066524	-2.039143	0.515034
H	3.849133	-3.613940	-0.237780
H	4.084965	-2.192879	-1.251057

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	1.904626
P2	O4	1.629953
P2	O3	1.584203
P2	O5	1.605124
O3	C13	1.446871
O4	C14	1.368876
O5	C19	1.433403
N6	C15	1.324377
N6	C12	1.325300
N7	C12	1.332321
N7	C16	1.317820
C8	C12	1.517930
C8	C11	1.533703
C8	C10	1.525824
C8	C9	1.534012
C9	H23	1.091508
C9	H21	1.091556
C9	H22	1.089258
C10	H25	1.089449
C10	H24	1.091516
C10	H26	1.089563
C11	H28	1.091521
C11	H27	1.089344
C11	H29	1.091417
C13	C17	1.514550
C13	H30	1.094303
C13	C18	1.513952
C14	C15	1.382261
C14	C16	1.385576
C15	H31	1.084701
C16	H32	1.085449
C17	H33	1.090376
C17	H35	1.088884
C17	H34	1.090256
C18	H38	1.089964
C18	H37	1.090418
C18	H36	1.089497
C19	C20	1.511545
C19	H40	1.089506
C19	H39	1.092019
C20	H42	1.090252
C20	H41	1.090096
C20	H43	1.089998

Total SCF energy

	Value	Units
Total Energy	-1584.17612719	Eh
Nuclear Repulsion	2005.08502367	Eh
Electronic Energy	-3589.26115086	Eh
One Electron Energy	-6158.67905138	Eh
Two Electron Energy	2569.41790053	Eh
Potential Energy	-3163.12755283	Eh
Kinetic Energy	1578.95142564	Eh
Virial Ratio	2.00330897
Dispersion correction	-0.021292042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02897	9.02366	0.99469
y	-3.69273	3.61239	-0.08034
z	-13.17780	11.73771	-1.44010
μ [Debye]			4.45340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17612719	Eh
Final Single Point Energy	-1584.19741923
Nuclear Repulsion	2005.08502367	Eh
Dispersion correction	-0.021292042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License