penoxsulam_CONF67_gas

Title:	penoxsulam_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429741
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_CONF67_gas
S	-1.675215	1.296042	-1.340466
F	-3.673226	-1.478605	-0.661912
F	-4.893150	-0.968815	1.010688
F	-4.569038	0.496197	-0.504957
F	1.888263	4.097354	-0.146953
F	3.430117	3.411845	1.254742
O	0.195461	2.108330	0.710335
O	-2.437217	0.358991	-2.114023
O	-1.895154	2.718219	-1.424025
O	0.400403	-4.060306	-0.025681
O	4.544794	-0.673809	-0.762105
N	-0.064434	1.094109	-1.775599
N	2.337459	-1.089415	-0.828762
N	0.157425	-1.156503	-1.020453
N	1.998546	0.135832	-1.265769
N	3.765966	-2.749708	-0.136107
C	-1.738628	0.812311	0.399868
C	-2.761556	0.018573	0.937869
C	-0.740371	1.315398	1.252208
C	-2.724829	-0.316500	2.286065
C	0.689126	0.024410	-1.365771
C	-0.731256	0.974732	2.600436
C	-3.971290	-0.483213	0.164325
C	1.215877	-1.862476	-0.674000
C	-1.714128	0.150114	3.103458
C	1.399200	-3.184094	-0.193543
C	3.586589	-1.549544	-0.561396
C	1.329217	2.467594	1.463552
C	2.693191	-3.551887	0.056828
C	2.367864	3.015881	0.507394
C	-0.807747	-3.591896	0.558947
C	5.875770	-1.112440	-0.520231
H	0.435084	1.970699	-1.845530
H	-3.500569	-0.929029	2.716630
H	0.026532	1.360849	3.266955
H	-1.705939	-0.114641	4.151843
H	1.081017	3.223239	2.217588
H	1.765592	1.598859	1.968115
H	2.902921	-4.550093	0.420136
H	2.703094	2.278417	-0.224629
H	-1.371139	-2.951874	-0.118167
H	-0.617910	-3.046556	1.488100
H	-1.393176	-4.479270	0.787786
H	6.014876	-1.410282	0.518993
H	6.140301	-1.951563	-1.163189
H	6.509015	-0.260064	-0.747770

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	C17	1.807423
S1	O9	1.441507
S1	N12	1.680694
S1	O8	1.434260
F2	C23	1.327522
F3	C23	1.342373
F4	C23	1.328339
F5	C30	1.351951
F6	C30	1.357828
O7	C19	1.340951
O7	C28	1.407767
O10	C26	1.339224
O10	C31	1.421557
O11	C32	1.422110
O11	C27	1.313527
N12	H33	1.011345
N12	C21	1.371156
N13	C27	1.357766
N13	C24	1.370956
N13	N15	1.344272
N14	C24	1.318616
N14	C21	1.340338
N15	C21	1.317951
N16	C29	1.353352
N16	C27	1.285862
C17	C18	1.402087
C17	C19	1.405737
C18	C20	1.389696
C18	C23	1.521057
C19	C22	1.390631
C20	H34	1.078124
C20	C25	1.381078
C22	H35	1.080545
C22	C25	1.378065
C24	C26	1.418140
C25	H36	1.081329
C26	C29	1.368346
C28	C30	1.514478
C28	H38	1.095312
C28	H37	1.095980
C29	H39	1.082772
C30	H40	1.091829
C31	H43	1.087441
C31	H41	1.088817
C31	H42	1.093965
C32	H46	1.085964
C32	H44	1.089976
C32	H45	1.089724

Total SCF energy

	Value	Units
Total Energy	-2165.58903419	Eh
Nuclear Repulsion	3955.76481992	Eh
Electronic Energy	-6121.35385410	Eh
One Electron Energy	-10851.35330345	Eh
Two Electron Energy	4729.99944935	Eh
Potential Energy	-4323.86710064	Eh
Kinetic Energy	2158.27806646	Eh
Virial Ratio	2.00338741
Dispersion correction	-0.028937524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30073	-23.12099	2.17974
y	-14.06258	13.02550	-1.03708
z	12.02452	-9.49236	2.53216
μ [Debye]			8.89216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58903419	Eh
Final Single Point Energy	-2165.61797171
Nuclear Repulsion	3955.76481992	Eh
Dispersion correction	-0.028937524	Eh

Report data

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