Tebupirimfos_CONF358_water

Title:	Tebupirimfos_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392827
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_CONF358_water
S	3.442292	-0.486718	1.640139
P	2.041240	-0.558084	0.335671
O	1.693048	0.766304	-0.471808
O	0.635700	-1.015408	1.016036
O	2.179093	-1.618454	-0.837625
N	-2.286971	-0.405635	-1.048722
N	-2.728706	0.228764	1.167704
C	-4.477788	0.508374	-0.526116
C	-5.114504	-0.578229	-1.396617
C	-4.342090	1.802596	-1.339277
C	-5.380166	0.765645	0.677584
C	-3.087328	0.078481	-0.101717
C	1.644826	2.080658	0.162205
C	-0.609396	-0.636151	0.589919
C	-1.061007	-0.766547	-0.711667
C	-1.497534	-0.118424	1.510734
C	2.909730	2.827250	-0.195802
C	0.392171	2.772525	-0.325287
C	3.450227	-2.136287	-1.292326
C	3.723266	-3.483213	-0.675357
H	-6.122494	-0.276535	-1.686032
H	-5.194803	-1.523881	-0.856910
H	-4.547714	-0.758009	-2.308857
H	-3.872705	2.593963	-0.751646
H	-3.745547	1.651691	-2.239489
H	-5.327201	2.156739	-1.648197
H	-5.492828	-0.124156	1.298634
H	-6.374151	1.049715	0.328196
H	-5.011625	1.572032	1.310293
H	1.591629	1.949895	1.246569
H	-0.433687	-1.173995	-1.496780
H	-1.208854	0.010971	2.548307
H	2.996549	2.960711	-1.275144
H	2.893526	3.814747	0.265288
H	3.795755	2.304699	0.164671
H	0.400819	2.890727	-1.409672
H	0.335869	3.766060	0.119218
H	-0.509548	2.230974	-0.039562
H	3.363925	-2.206374	-2.375184
H	4.249798	-1.429588	-1.065786
H	2.920043	-4.189000	-0.887361
H	4.644236	-3.888952	-1.094819
H	3.849752	-3.410165	0.404686

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	1.915640
P2	O5	1.587454
P2	O4	1.627140
P2	O3	1.589737
O3	C13	1.460077
O4	C14	1.369553
O5	C19	1.445920
N6	C12	1.331074
N6	C15	1.321685
N7	C12	1.327639
N7	C16	1.324384
C8	C12	1.516015
C8	C10	1.534489
C8	C11	1.526227
C8	C9	1.530975
C9	H23	1.088923
C9	H21	1.091249
C9	H22	1.091783
C10	H24	1.091739
C10	H25	1.090421
C10	H26	1.091463
C11	H29	1.089221
C11	H28	1.091226
C11	H27	1.090936
C13	H30	1.093515
C13	C18	1.511778
C13	C17	1.511804
C14	C15	1.383865
C14	C16	1.380120
C15	H31	1.084411
C16	H32	1.084729
C17	H33	1.091022
C17	H34	1.089962
C17	H35	1.089973
C18	H37	1.089893
C18	H36	1.090842
C18	H38	1.089960
C19	H40	1.090898
C19	H39	1.088550
C19	C20	1.506456
C20	H43	1.089875
C20	H42	1.090302
C20	H41	1.090068

Solvation input


CPCM Dielectric	-0.02275943Eh
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	-1584.18334207	Eh
Nuclear Repulsion	2018.87212269	Eh
Electronic Energy	-3603.05546476	Eh
One Electron Energy	-6186.35940460	Eh
Two Electron Energy	2583.30393984	Eh
Potential Energy	-3163.09945292	Eh
Kinetic Energy	1578.91611085	Eh
Virial Ratio	2.00333598
Dispersion correction	-0.021996267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.44831	17.73286	0.28454
y	10.99525	-10.37313	0.62212
z	-11.41070	10.36208	-1.04862
μ [Debye]			3.18243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18334207	Eh
Final Single Point Energy	-1584.20533834
CPCM Dielectric	-0.02275943	Eh
Nuclear Repulsion	2018.87212269	Eh
Dispersion correction	-0.021996267	Eh

Report data

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