Tebupirimfos_CONF309_water

Title:	Tebupirimfos_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392841
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_CONF309_water
S	3.758239	-0.016986	1.434885
P	2.285655	-0.237683	0.231739
O	2.047143	0.823386	-0.922214
O	0.906951	-0.249803	1.100833
O	2.253975	-1.540449	-0.677597
N	-2.622842	0.274882	1.203556
N	-2.087584	-0.418048	-0.970878
C	-4.424264	0.078867	-0.411581
C	-5.212625	-0.907878	0.457558
C	-4.672105	-0.243092	-1.881773
C	-4.903471	1.506790	-0.128322
C	-2.956168	-0.027908	-0.051423
C	2.027149	2.259650	-0.653870
C	-0.376302	-0.196357	0.636141
C	-1.351378	0.196254	1.540545
C	-0.804702	-0.511006	-0.638893
C	3.305928	2.853915	-1.196005
C	0.784746	2.823138	-1.303925
C	2.659711	-2.838468	-0.190806
C	1.704532	-3.408257	0.827849
H	-6.275168	-0.853719	0.213979
H	-5.103929	-0.689768	1.519754
H	-4.885753	-1.935760	0.288642
H	-4.148756	0.444700	-2.546494
H	-4.367482	-1.257233	-2.139770
H	-5.739020	-0.156962	-2.094600
H	-5.958229	1.604899	-0.391462
H	-4.345711	2.237053	-0.717734
H	-4.797822	1.771453	0.923298
H	1.977691	2.421630	0.426730
H	-1.082509	0.447165	2.561431
H	-0.134690	-0.846758	-1.419739
H	3.388236	2.697357	-2.272440
H	3.318098	3.927605	-1.009541
H	4.180971	2.421269	-0.711244
H	0.788364	2.651182	-2.381141
H	0.748881	3.899596	-1.137010
H	-0.123811	2.391725	-0.883234
H	2.692298	-3.461757	-1.081700
H	3.671836	-2.768248	0.210783
H	0.679498	-3.414843	0.458331
H	1.991049	-4.439883	1.031662
H	1.735126	-2.868914	1.774395

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	1.914359
P2	O5	1.589055
P2	O4	1.629815
P2	O3	1.585674
O3	C13	1.461254
O4	C14	1.365845
O5	C19	1.444452
N6	C12	1.333327
N6	C15	1.317712
N7	C16	1.328398
N7	C12	1.323648
C8	C12	1.515395
C8	C11	1.532592
C8	C10	1.525302
C8	C9	1.533161
C9	H21	1.091449
C9	H23	1.091751
C9	H22	1.089792
C10	H26	1.091339
C10	H25	1.089881
C10	H24	1.090324
C11	H27	1.091505
C11	H28	1.091690
C11	H29	1.089547
C13	H30	1.093792
C13	C17	1.510741
C13	C18	1.511177
C14	C16	1.381391
C14	C15	1.386673
C15	H31	1.085106
C16	H32	1.082297
C17	H34	1.089829
C17	H33	1.090870
C17	H35	1.089897
C18	H38	1.090217
C18	H36	1.090860
C18	H37	1.089912
C19	H40	1.091147
C19	H39	1.087770
C19	C20	1.508206
C20	H41	1.089625
C20	H43	1.089851
C20	H42	1.089901

Solvation input


CPCM Dielectric	-0.02313567Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18481747	Eh
Nuclear Repulsion	2024.95179421	Eh
Electronic Energy	-3609.13661169	Eh
One Electron Energy	-6198.33157597	Eh
Two Electron Energy	2589.19496428	Eh
Potential Energy	-3163.10428418	Eh
Kinetic Energy	1578.91946671	Eh
Virial Ratio	2.00333478
Dispersion correction	-0.022319236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57668	23.20059	-0.37609
y	4.29386	-4.31909	-0.02522
z	-9.24965	8.69547	-0.55418
μ [Debye]			1.70358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18481747	Eh
Final Single Point Energy	-1584.20713671
CPCM Dielectric	-0.02313567	Eh
Nuclear Repulsion	2024.95179421	Eh
Dispersion correction	-0.022319236	Eh

Report data

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