Tebupirimfos_CONF211_water

Title:	Tebupirimfos_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392870
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_CONF211_water
S	1.886755	0.296857	1.938748
P	1.952240	0.155849	0.026101
O	3.187509	0.794869	-0.729677
O	0.732845	0.904103	-0.764634
O	1.896659	-1.299780	-0.606739
N	-2.427594	-0.797649	-1.128367
N	-2.543043	0.622763	0.740886
C	-4.479757	-0.769606	0.164331
C	-5.128223	-0.066414	1.352654
C	-4.420933	-2.276432	0.445435
C	-5.326338	-0.516730	-1.087909
C	-3.067648	-0.276860	-0.081711
C	3.931794	1.945090	-0.235166
C	-0.557456	0.503015	-0.524798
C	-1.181423	-0.418552	-1.346629
C	-1.294417	1.013909	0.523072
C	5.256325	1.932064	-0.961644
C	3.144561	3.215960	-0.464217
C	1.915331	-2.520219	0.167475
C	0.521545	-2.953142	0.543784
H	-4.583953	-0.239668	2.281222
H	-6.141116	-0.449017	1.489156
H	-5.200922	1.011165	1.203072
H	-4.012055	-2.829886	-0.399763
H	-3.805824	-2.494199	1.320782
H	-5.423823	-2.660065	0.640477
H	-6.349649	-0.856437	-0.919104
H	-4.939379	-1.049779	-1.955603
H	-5.366630	0.546104	-1.334229
H	4.099010	1.799092	0.835099
H	-0.666282	-0.845182	-2.200588
H	-0.877785	1.759121	1.191142
H	5.124437	2.071469	-2.035646
H	5.877701	2.746769	-0.591255
H	5.795500	0.999694	-0.793578
H	2.903488	3.347311	-1.519832
H	3.741476	4.070495	-0.145966
H	2.218616	3.235535	0.111554
H	2.395401	-3.255028	-0.476304
H	2.540823	-2.388328	1.051084
H	0.030215	-2.219276	1.183961
H	-0.098154	-3.122597	-0.336622
H	0.581007	-3.891724	1.095892

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	1.918955
P2	O4	1.634647
P2	O3	1.582857
P2	O5	1.588216
O3	C13	1.456540
O4	C14	1.372323
O5	C19	1.445416
N6	C12	1.332809
N6	C15	1.320718
N7	C16	1.326463
N7	C12	1.327101
C8	C10	1.533951
C8	C11	1.532563
C8	C12	1.515713
C8	C9	1.525483
C9	H22	1.091316
C9	H21	1.090177
C9	H23	1.090338
C10	H24	1.089886
C10	H25	1.091794
C10	H26	1.091331
C11	H28	1.089390
C11	H27	1.091358
C11	H29	1.091748
C13	C18	1.512386
C13	H30	1.093043
C13	C17	1.510736
C14	C16	1.379187
C14	C15	1.383484
C15	H31	1.084725
C16	H32	1.084085
C17	H34	1.089514
C17	H35	1.090078
C17	H33	1.091013
C18	H37	1.089872
C18	H38	1.090536
C18	H36	1.090730
C19	C20	1.507206
C19	H39	1.088514
C19	H40	1.090596
C20	H42	1.089888
C20	H41	1.090775
C20	H43	1.090548

Solvation input


CPCM Dielectric	-0.02103403Eh
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	-1584.18560472	Eh
Nuclear Repulsion	2022.63317838	Eh
Electronic Energy	-3606.81878310	Eh
One Electron Energy	-6194.42576129	Eh
Two Electron Energy	2587.60697818	Eh
Potential Energy	-3163.11471542	Eh
Kinetic Energy	1578.92911070	Eh
Virial Ratio	2.00332915
Dispersion correction	-0.021884007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.39297	14.48629	1.09332
y	-4.51782	4.29539	-0.22243
z	-0.75889	0.24653	-0.51235
μ [Debye]			3.12066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18560472	Eh
Final Single Point Energy	-1584.20748873
CPCM Dielectric	-0.02103403	Eh
Nuclear Repulsion	2022.63317838	Eh
Dispersion correction	-0.021884007	Eh

Report data

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