Tebupirimfos_CONF86_water

Title:	Tebupirimfos_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392752
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_CONF86_water
S	3.508686	-0.184345	1.718052
P	2.077080	0.096005	0.479115
O	2.059898	1.445751	-0.353882
O	0.659244	0.209897	1.258681
O	1.849708	-1.008510	-0.647281
N	-2.848727	-0.471248	1.209130
N	-2.246645	0.244471	-0.940948
C	-4.595058	-0.288222	-0.468610
C	-5.075174	-1.719232	-0.202720
C	-4.794182	0.034349	-1.946468
C	-5.422357	0.691825	0.372367
C	-3.141546	-0.166833	-0.055947
C	3.252255	2.067649	-0.913058
C	-0.599410	0.082977	0.738644
C	-1.594847	-0.355224	1.598606
C	-0.982174	0.376233	-0.555302
C	3.762606	1.273935	-2.095720
C	2.852203	3.477310	-1.279897
C	2.089794	-2.414665	-0.419104
C	1.070241	-3.039654	0.500588
H	-6.118689	-1.823297	-0.505519
H	-5.008584	-1.982302	0.852663
H	-4.491608	-2.447078	-0.769588
H	-4.488965	1.051407	-2.192523
H	-4.242849	-0.647912	-2.594274
H	-5.852374	-0.059808	-2.196549
H	-6.474600	0.631943	0.088202
H	-5.096026	1.722360	0.219041
H	-5.353411	0.471127	1.437498
H	4.010613	2.092522	-0.126245
H	-1.359641	-0.608148	2.627326
H	-0.286163	0.729505	-1.306290
H	2.991128	1.157073	-2.857917
H	4.601864	1.803800	-2.545993
H	4.122273	0.286119	-1.807240
H	2.088908	3.483416	-2.059571
H	3.722504	4.012681	-1.657423
H	2.474425	4.024258	-0.416092
H	2.046460	-2.863174	-1.409568
H	3.102634	-2.543732	-0.033535
H	1.250042	-4.114288	0.539132
H	1.144397	-2.660335	1.520378
H	0.053182	-2.884889	0.139849

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	1.913911
P2	O5	1.593869
P2	O4	1.622021
P2	O3	1.586188
O3	C13	1.456417
O4	C14	1.367756
O5	C19	1.444638
N6	C12	1.333728
N6	C15	1.318093
N7	C16	1.328522
N7	C12	1.324102
C8	C12	1.515824
C8	C9	1.532644
C8	C10	1.525702
C8	C11	1.533675
C9	H21	1.091531
C9	H23	1.091626
C9	H22	1.089712
C10	H26	1.091410
C10	H24	1.090003
C10	H25	1.090459
C11	H27	1.091582
C11	H28	1.091789
C11	H29	1.089938
C13	C18	1.510548
C13	H30	1.093069
C13	C17	1.512987
C14	C16	1.380871
C14	C15	1.386524
C15	H31	1.085153
C16	H32	1.083151
C17	H35	1.090120
C17	H34	1.089888
C17	H33	1.090770
C18	H38	1.089967
C18	H37	1.089299
C18	H36	1.091122
C19	C20	1.508620
C19	H40	1.091406
C19	H39	1.088144
C20	H43	1.090181
C20	H41	1.090253
C20	H42	1.090575

Solvation input


CPCM Dielectric	-0.02210205Eh
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	-1584.18469663	Eh
Nuclear Repulsion	2009.96204318	Eh
Electronic Energy	-3594.14673981	Eh
One Electron Energy	-6168.67095855	Eh
Two Electron Energy	2574.52421874	Eh
Potential Energy	-3163.09368126	Eh
Kinetic Energy	1578.90898463	Eh
Virial Ratio	2.00334137
Dispersion correction	-0.021598556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.21454	18.65533	0.44079
y	-1.38382	1.07211	-0.31171
z	-14.97670	13.60531	-1.37139
μ [Debye]			3.74617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18469663	Eh
Final Single Point Energy	-1584.20629518
CPCM Dielectric	-0.02210205	Eh
Nuclear Repulsion	2009.96204318	Eh
Dispersion correction	-0.021598556	Eh

Report data

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