Tebupirimfos_CONF404_water

Title:	Tebupirimfos_CONF404_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392805
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_CONF404_water
S	1.936378	-0.307412	2.357628
P	2.064559	-0.526779	0.458349
O	2.075956	0.792531	-0.428112
O	0.858464	-1.382051	-0.237249
O	3.311735	-1.390592	0.010335
N	-2.197455	0.237871	-1.253559
N	-2.483674	-0.631461	0.911908
C	-4.321566	0.605542	-0.139311
C	-4.200817	2.134289	-0.169803
C	-5.094899	0.191750	1.109354
C	-5.085226	0.126660	-1.378286
C	-2.921119	0.026215	-0.154358
C	2.029588	2.153555	0.089468
C	-0.422826	-0.897628	-0.200310
C	-0.956261	-0.211894	-1.276335
C	-1.241242	-1.095136	0.892178
C	2.851496	3.001714	-0.852415
C	0.589878	2.603035	0.187686
C	3.650827	-1.680367	-1.371767
C	3.283260	-3.097083	-1.729124
H	-3.645307	2.505987	0.693624
H	-5.192881	2.589102	-0.147208
H	-3.695972	2.482069	-1.071001
H	-4.617924	0.538617	2.025793
H	-6.094971	0.627013	1.073413
H	-5.210516	-0.890352	1.180026
H	-6.099377	0.529647	-1.367159
H	-5.161818	-0.962147	-1.401869
H	-4.608822	0.451641	-2.302277
H	2.486247	2.156713	1.081538
H	-0.370788	-0.038552	-2.172982
H	-0.896824	-1.645909	1.760082
H	3.882236	2.651731	-0.909505
H	2.427238	3.007314	-1.857515
H	2.868299	4.029494	-0.490452
H	0.555569	3.619895	0.579598
H	0.012600	1.969335	0.862799
H	0.107392	2.603429	-0.790645
H	3.174754	-0.966756	-2.045242
H	4.726662	-1.527942	-1.439186
H	3.646111	-3.308399	-2.735361
H	3.746986	-3.813949	-1.051722
H	2.205962	-3.255901	-1.724486

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	1.916198
P2	O5	1.581878
P2	O4	1.634017
P2	O3	1.589504
O3	C13	1.456855
O4	C14	1.370304
O5	C19	1.452294
N6	C12	1.332941
N6	C15	1.320367
N7	C12	1.326959
N7	C16	1.326281
C8	C10	1.525920
C8	C9	1.533811
C8	C12	1.515618
C8	C11	1.532176
C9	H22	1.091584
C9	H23	1.089944
C9	H21	1.091905
C10	H25	1.091279
C10	H24	1.089808
C10	H26	1.090553
C11	H28	1.091752
C11	H27	1.091341
C11	H29	1.089189
C13	H30	1.092131
C13	C18	1.511438
C13	C17	1.510646
C14	C15	1.382973
C14	C16	1.379255
C15	H31	1.084805
C16	H32	1.084081
C17	H35	1.089785
C17	H33	1.090033
C17	H34	1.090987
C18	H37	1.091148
C18	H36	1.090310
C18	H38	1.090837
C19	C20	1.506617
C19	H40	1.088669
C19	H39	1.090621
C20	H41	1.090334
C20	H43	1.088952
C20	H42	1.089868

Solvation input


CPCM Dielectric	-0.02385123Eh
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	-1584.18551079	Eh
Nuclear Repulsion	2035.04687934	Eh
Electronic Energy	-3619.23239013	Eh
One Electron Energy	-6218.85963066	Eh
Two Electron Energy	2599.62724053	Eh
Potential Energy	-3163.10803612	Eh
Kinetic Energy	1578.92252533	Eh
Virial Ratio	2.00333328
Dispersion correction	-0.022538751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76572	17.55014	0.78443
y	13.20474	-12.42887	0.77587
z	-12.12477	10.03472	-2.09005
μ [Debye]			6.00726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18551079	Eh
Final Single Point Energy	-1584.20804954
CPCM Dielectric	-0.02385123	Eh
Nuclear Repulsion	2035.04687934	Eh
Dispersion correction	-0.022538751	Eh

Report data

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