Tebupirimfos_CONF53_water

Title:	Tebupirimfos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392770
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_CONF53_water
S	1.613886	0.330208	1.985622
P	1.852501	-0.187572	0.155224
O	3.039481	0.476824	-0.656014
O	0.610889	0.151673	-0.837734
O	2.044824	-1.732723	-0.158092
N	-2.553611	-1.008517	0.525998
N	-2.909082	0.780889	-0.948423
C	-4.845965	-0.243236	0.098528
C	-5.393418	1.138121	0.470740
C	-5.212341	-1.233635	1.200193
C	-5.479200	-0.703804	-1.220624
C	-3.346294	-0.154607	-0.105356
C	3.322967	1.907123	-0.594344
C	-0.713190	0.015788	-0.535863
C	-1.245404	-0.935360	0.312572
C	-1.609674	0.871629	-1.154565
C	4.684847	2.076051	0.036560
C	3.235598	2.452175	-2.000905
C	2.799195	-2.614672	0.702011
C	4.285511	-2.375057	0.612945
H	-6.472000	1.079049	0.626762
H	-5.211804	1.874264	-0.311199
H	-4.945055	1.508955	1.394566
H	-4.883350	-2.247307	0.973294
H	-4.786326	-0.950542	2.163514
H	-6.297265	-1.258263	1.315726
H	-5.279905	-0.002417	-2.030991
H	-6.562118	-0.782955	-1.108155
H	-5.103734	-1.683764	-1.521471
H	2.569696	2.392474	0.032286
H	-0.629184	-1.663111	0.827591
H	-1.257734	1.638616	-1.836777
H	5.457536	1.580250	-0.552728
H	4.933382	3.135587	0.094753
H	4.703688	1.672306	1.048921
H	3.967596	1.979266	-2.656934
H	3.437878	3.522939	-1.988811
H	2.241265	2.306210	-2.423114
H	2.440362	-2.508685	1.727302
H	2.544242	-3.614829	0.357981
H	4.798402	-3.146816	1.187015
H	4.639648	-2.433700	-0.415974
H	4.575246	-1.409953	1.029766

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	1.917131
P2	O4	1.625624
P2	O3	1.583809
P2	O5	1.588284
O3	C13	1.459425
O4	C14	1.364836
O5	C19	1.444537
N6	C15	1.327520
N6	C12	1.325185
N7	C16	1.318783
N7	C12	1.333068
C8	C12	1.516060
C8	C9	1.531794
C8	C11	1.534038
C8	C10	1.526036
C9	H22	1.089183
C9	H23	1.091788
C9	H21	1.091408
C10	H24	1.089610
C10	H26	1.091336
C10	H25	1.090696
C11	H29	1.091698
C11	H28	1.091616
C11	H27	1.090118
C13	C18	1.511003
C13	H30	1.093457
C13	C17	1.510395
C14	C16	1.385258
C14	C15	1.381223
C15	H31	1.083786
C16	H32	1.085147
C17	H33	1.090930
C17	H35	1.090064
C17	H34	1.089850
C18	H38	1.090075
C18	H37	1.089770
C18	H36	1.090797
C19	H39	1.091428
C19	H40	1.087967
C19	C20	1.508139
C20	H42	1.089737
C20	H43	1.090464
C20	H41	1.090058

Solvation input


CPCM Dielectric	-0.02235440Eh
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	-1584.18574269	Eh
Nuclear Repulsion	1986.80885541	Eh
Electronic Energy	-3570.99459810	Eh
One Electron Energy	-6122.75890071	Eh
Two Electron Energy	2551.76430261	Eh
Potential Energy	-3163.10892506	Eh
Kinetic Energy	1578.92318237	Eh
Virial Ratio	2.00333301
Dispersion correction	-0.020600987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.72717	8.34389	1.61672
y	1.89148	-1.89640	-0.00492
z	-2.67431	1.97119	-0.70312
μ [Debye]			4.48120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18574269	Eh
Final Single Point Energy	-1584.20634368
CPCM Dielectric	-0.0223544	Eh
Nuclear Repulsion	1986.80885541	Eh
Dispersion correction	-0.020600987	Eh

Report data

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