penoxsulam_CONF43_gas

Title:	penoxsulam_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429748
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF43_gas
S	-1.683860	0.641741	2.034134
F	-5.030818	-0.363993	-0.902816
F	-3.810046	-1.597907	0.332301
F	-4.575574	0.296282	1.074619
F	2.152787	1.624646	-1.337298
F	3.201190	3.470462	-0.798525
O	0.047207	2.345633	0.463853
O	-1.921306	1.871746	2.747647
O	-2.392126	-0.568140	2.339936
O	0.258379	-3.664831	-1.429988
O	4.426207	-0.603092	0.138121
N	-0.051694	0.323547	2.279694
N	2.255655	-1.168363	0.306217
N	0.114545	-1.427543	0.677968
N	1.960312	-0.246787	1.239117
N	3.589853	-2.291745	-1.186469
C	-1.814678	0.941447	0.255271
C	-2.845222	0.398774	-0.526286
C	-0.842520	1.753160	-0.353566
C	-2.826921	0.588414	-1.900930
C	0.671868	-0.458013	1.412655
C	-0.830919	1.908003	-1.735742
C	-4.059661	-0.331113	0.023018
C	1.130528	-1.872304	-0.034646
C	-1.813997	1.315180	-2.496551
C	1.260026	-2.871464	-1.031275
C	3.457965	-1.386098	-0.284032
C	1.025650	3.238982	-0.013609
C	2.512741	-3.019956	-1.561701
C	2.330342	2.533169	-0.343384
C	-1.048966	-3.112646	-1.520579
C	5.700606	-0.786201	-0.466083
H	0.451728	1.112069	2.660722
H	-3.610497	0.180442	-2.519502
H	-0.062475	2.477614	-2.233742
H	-1.801514	1.437519	-3.570816
H	0.679429	3.828538	-0.867602
H	1.212255	3.938673	0.802674
H	2.683299	-3.766604	-2.326881
H	2.766875	2.015150	0.510218
H	-1.645943	-3.846220	-2.057366
H	-1.051722	-2.174738	-2.083158
H	-1.489681	-2.934624	-0.541338
H	6.357544	-0.066655	0.013412
H	6.076218	-1.796174	-0.303372
H	5.662545	-0.595223	-1.538392

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	N12	1.680926
S1	O8	1.441664
S1	C17	1.808671
S1	O9	1.434910
F2	C23	1.342161
F3	C23	1.327679
F4	C23	1.328780
F5	C30	1.358236
F6	C30	1.357957
O7	C19	1.345664
O7	C28	1.408330
O10	C26	1.338544
O10	C31	1.422064
O11	C32	1.422211
O11	C27	1.314840
N12	C21	1.373366
N12	H33	1.010140
N13	C27	1.356964
N13	C24	1.370267
N13	N15	1.344185
N14	C21	1.338044
N14	C24	1.318276
N15	C21	1.317126
N16	C29	1.353241
N16	C27	1.285295
C17	C18	1.402621
C17	C19	1.405223
C18	C20	1.387784
C18	C23	1.519649
C19	C22	1.390871
C20	C25	1.381654
C20	H34	1.078454
C22	H35	1.078409
C22	C25	1.377212
C24	C26	1.417166
C25	H36	1.081281
C26	C29	1.368465
C28	H37	1.093960
C28	C30	1.519587
C28	H38	1.091195
C29	H39	1.082624
C30	H40	1.089744
C31	H43	1.088501
C31	H41	1.087498
C31	H42	1.093697
C32	H45	1.089773
C32	H46	1.089848
C32	H44	1.085923

Total SCF energy

	Value	Units
Total Energy	-2165.58824913	Eh
Nuclear Repulsion	4019.73068414	Eh
Electronic Energy	-6185.31893327	Eh
One Electron Energy	-10979.82875009	Eh
Two Electron Energy	4794.50981682	Eh
Potential Energy	-4323.87515823	Eh
Kinetic Energy	2158.28690910	Eh
Virial Ratio	2.00338293
Dispersion correction	-0.030562557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67628	-21.65483	2.02145
y	-3.30931	4.24237	0.93306
z	-11.78689	9.78793	-1.99897
μ [Debye]			7.60535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58824913	Eh
Final Single Point Energy	-2165.61881169
Nuclear Repulsion	4019.73068414	Eh
Dispersion correction	-0.030562557	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License