Tebupirimfos_CONF455_water

Title:	Tebupirimfos_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392781
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_CONF455_water
S	1.399883	-1.160834	1.974232
P	1.898396	-0.367307	0.302850
O	2.227134	1.172663	0.429965
O	0.768599	-0.499238	-0.873826
O	3.147152	-0.955341	-0.480084
N	-2.450949	1.125051	-0.754740
N	-2.652331	-1.031745	0.156256
C	-4.626430	0.380804	0.096165
C	-5.446979	-0.750770	-0.531797
C	-5.113646	1.714510	-0.462709
C	-4.823135	0.372781	1.617525
C	-3.155824	0.152790	-0.191788
C	2.620586	2.047516	-0.674742
C	-0.558841	-0.276445	-0.619385
C	-1.158298	0.914456	-0.966459
C	-1.367206	-1.249528	-0.056079
C	1.883347	3.352067	-0.477812
C	4.122539	2.223281	-0.648838
C	3.280703	-2.371231	-0.751379
C	4.232379	-3.014585	0.223773
H	-5.184411	-1.723454	-0.117886
H	-5.303419	-0.793428	-1.613229
H	-6.509595	-0.586609	-0.345096
H	-4.999328	1.771254	-1.545750
H	-6.174937	1.832379	-0.237846
H	-4.588454	2.563209	-0.025201
H	-5.873371	0.544648	1.860153
H	-4.238073	1.158939	2.098845
H	-4.532033	-0.581301	2.057064
H	2.312791	1.592927	-1.619478
H	-0.591878	1.709571	-1.438728
H	-0.968689	-2.220910	0.213147
H	0.802713	3.212610	-0.474503
H	2.173631	3.831494	0.458347
H	2.129049	4.032656	-1.292614
H	4.449980	2.655943	0.297525
H	4.418744	2.903755	-1.447229
H	4.649964	1.283315	-0.803908
H	2.304750	-2.860076	-0.726806
H	3.655599	-2.436902	-1.771352
H	4.378675	-4.056761	-0.060832
H	5.206328	-2.525561	0.213700
H	3.839717	-2.994862	1.239773

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	1.916173
P2	O4	1.636586
P2	O3	1.579789
P2	O5	1.586872
O3	C13	1.463062
O4	C14	1.369844
O5	C19	1.447820
N6	C15	1.326696
N6	C12	1.326294
N7	C16	1.320629
N7	C12	1.333328
C8	C11	1.534045
C8	C10	1.525939
C8	C12	1.515780
C8	C9	1.532350
C9	H21	1.089210
C9	H22	1.091753
C9	H23	1.091311
C10	H25	1.091236
C10	H24	1.090535
C10	H26	1.089738
C11	H27	1.091514
C11	H28	1.091793
C11	H29	1.090049
C13	C18	1.512424
C13	H30	1.092664
C13	C17	1.511342
C14	C16	1.384795
C14	C15	1.377699
C15	H31	1.084471
C16	H32	1.083919
C17	H34	1.091104
C17	H33	1.089600
C17	H35	1.089712
C18	H36	1.090879
C18	H37	1.090051
C18	H38	1.088926
C19	H40	1.088671
C19	H39	1.091814
C19	C20	1.506822
C20	H42	1.089873
C20	H43	1.089417
C20	H41	1.090199

Solvation input


CPCM Dielectric	-0.02661571Eh
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	-1584.18562135	Eh
Nuclear Repulsion	2002.73883670	Eh
Electronic Energy	-3586.92445805	Eh
One Electron Energy	-6154.41134890	Eh
Two Electron Energy	2567.48689085	Eh
Potential Energy	-3163.10081757	Eh
Kinetic Energy	1578.91519623	Eh
Virial Ratio	2.00333800
Dispersion correction	-0.021186450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80323	11.16304	1.35981
y	8.25015	-7.94303	0.30711
z	-5.30931	3.19834	-2.11097
μ [Debye]			6.43010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18562135	Eh
Final Single Point Energy	-1584.2068078
CPCM Dielectric	-0.02661571	Eh
Nuclear Repulsion	2002.7388367	Eh
Dispersion correction	-0.021186450	Eh

Report data

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