Tebupirimfos_CONF459_water

Title:	Tebupirimfos_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392777
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_CONF459_water
S	1.568626	1.232932	1.977688
P	1.920234	0.211938	0.397219
O	3.212963	0.551322	-0.456269
O	0.788028	0.331709	-0.777419
O	2.043321	-1.338758	0.697493
N	-2.639541	0.898840	0.219719
N	-2.425692	-1.292933	-0.602777
C	-4.613952	-0.556270	0.147515
C	-4.755668	-1.739360	1.111820
C	-5.272333	-0.908127	-1.191202
C	-5.320578	0.657060	0.744292
C	-3.139068	-0.292112	-0.086520
C	3.757169	1.897633	-0.587344
C	-0.538399	0.116856	-0.511311
C	-1.347479	1.108260	0.005339
C	-1.135646	-1.095052	-0.808244
C	5.164135	1.734947	-1.111177
C	2.885299	2.736886	-1.494876
C	2.389331	-2.334852	-0.297530
C	1.754676	-3.638431	0.107654
H	-4.272384	-1.532506	2.068768
H	-4.320555	-2.650761	0.703373
H	-5.811466	-1.934027	1.308884
H	-6.337331	-1.096027	-1.043317
H	-5.177107	-0.091326	-1.909328
H	-4.836450	-1.802161	-1.636053
H	-4.904061	0.941809	1.710419
H	-6.374524	0.418847	0.898143
H	-5.272887	1.525736	0.087723
H	3.786176	2.340038	0.411730
H	-0.952447	2.090380	0.238626
H	-0.560148	-1.911520	-1.233111
H	5.635591	2.714822	-1.180538
H	5.770121	1.121024	-0.444951
H	5.171296	1.286905	-2.105675
H	2.765864	2.270284	-2.473339
H	3.354542	3.709949	-1.641531
H	1.898136	2.916683	-1.068490
H	2.041932	-2.026783	-1.284922
H	3.476212	-2.415437	-0.327093
H	2.040837	-4.410805	-0.606081
H	2.088134	-3.957764	1.094891
H	0.666718	-3.569727	0.110929

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	1.914142
P2	O5	1.584289
P2	O4	1.635851
P2	O3	1.585803
O3	C13	1.458045
O4	C14	1.369812
O5	C19	1.449827
N6	C12	1.327282
N6	C15	1.326363
N7	C16	1.321209
N7	C12	1.333068
C8	C12	1.516521
C8	C11	1.525658
C8	C9	1.532863
C8	C10	1.532786
C9	H22	1.089405
C9	H23	1.091531
C9	H21	1.091834
C10	H26	1.089579
C10	H24	1.091511
C10	H25	1.091759
C11	H27	1.089940
C11	H28	1.091429
C11	H29	1.089934
C13	C17	1.510106
C13	H30	1.093029
C13	C18	1.512652
C14	C15	1.380007
C14	C16	1.383327
C15	H31	1.083989
C16	H32	1.085509
C17	H34	1.089944
C17	H33	1.089604
C17	H35	1.090788
C18	H37	1.090206
C18	H36	1.090583
C18	H38	1.090240
C19	C20	1.505417
C19	H39	1.091117
C19	H40	1.090265
C20	H43	1.090130
C20	H42	1.089865
C20	H41	1.089893

Solvation input


CPCM Dielectric	-0.02626843Eh
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	-1584.18683645	Eh
Nuclear Repulsion	2000.67223543	Eh
Electronic Energy	-3584.85907187	Eh
One Electron Energy	-6150.27188942	Eh
Two Electron Energy	2565.41281755	Eh
Potential Energy	-3163.10099720	Eh
Kinetic Energy	1578.91416075	Eh
Virial Ratio	2.00333943
Dispersion correction	-0.021084253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.40147	12.82937	1.42790
y	-5.88212	5.29728	-0.58485
z	-8.59782	6.65720	-1.94062
μ [Debye]			6.30189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18683645	Eh
Final Single Point Energy	-1584.2079207
CPCM Dielectric	-0.02626843	Eh
Nuclear Repulsion	2000.67223543	Eh
Dispersion correction	-0.021084253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License