penoxsulam_CONF73_gas

Title:	penoxsulam_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429737
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_CONF73_gas
S	-1.132599	1.214532	-0.902062
F	-4.104692	0.075873	-0.552974
F	-2.884420	-1.709874	-0.380279
F	-4.479020	-1.357411	0.986546
F	0.893896	5.909769	1.358721
F	1.809392	4.255007	0.252869
O	0.061268	2.488801	1.316269
O	-1.718729	0.209933	-1.744933
O	-1.332469	2.624157	-1.146606
O	0.627530	-4.215556	0.765215
O	4.477280	-1.855515	-2.198612
N	0.508333	0.987743	-0.932485
N	2.486847	-1.743639	-1.157673
N	0.555869	-1.285844	-0.238186
N	2.262844	-0.458090	-1.472314
N	3.654153	-3.722448	-1.133745
C	-1.578081	0.893573	0.813345
C	-2.580239	0.009800	1.234690
C	-0.882109	1.647137	1.765996
C	-2.819768	-0.134400	2.595747
C	1.103331	-0.250387	-0.892732
C	-1.138122	1.492154	3.121528
C	-3.501827	-0.749600	0.296511
C	1.442590	-2.244330	-0.420975
C	-2.099495	0.592138	3.527894
C	1.529139	-3.600545	-0.011232
C	3.569833	-2.491729	-1.494690
C	0.240376	3.745794	1.924479
C	2.650466	-4.272903	-0.412487
C	0.656122	4.690925	0.817383
C	-0.742477	-3.875900	0.616943
C	5.621694	-2.602695	-2.586348
H	1.085800	1.809758	-1.030936
H	-3.585218	-0.809284	2.943947
H	-0.577616	2.061026	3.852034
H	-2.300029	0.457675	4.581825
H	-0.685004	4.111953	2.379483
H	1.017943	3.709472	2.695248
H	2.775463	-5.311652	-0.134013
H	-0.098759	4.782863	0.035101
H	-1.301070	-4.644047	1.147233
H	-1.050403	-3.875759	-0.430601
H	-0.965854	-2.902225	1.048713
H	6.243200	-1.912594	-3.149119
H	6.169670	-2.972287	-1.719661
H	5.349461	-3.450865	-3.214789

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	O8	1.436384
S1	O9	1.444573
S1	C17	1.801136
S1	N12	1.656809
F2	C23	1.329089
F3	C23	1.327163
F4	C23	1.341823
F5	C30	1.354682
F6	C30	1.355999
O7	C28	1.407846
O7	C19	1.341869
O10	C26	1.339406
O10	C31	1.419250
O11	C32	1.420669
O11	C27	1.312911
N12	C21	1.374252
N12	H33	1.009391
N13	N15	1.342316
N13	C27	1.358704
N13	C24	1.372548
N14	C21	1.341759
N14	C24	1.318477
N15	C21	1.312831
N16	C29	1.352997
N16	C27	1.285325
C17	C19	1.399921
C17	C18	1.401038
C18	C20	1.389476
C18	C23	1.518615
C19	C22	1.388175
C20	H34	1.078251
C20	C25	1.384033
C22	H35	1.082322
C22	C25	1.378187
C24	C26	1.419401
C25	H36	1.081233
C26	C29	1.367642
C28	H38	1.095452
C28	C30	1.513862
C28	H37	1.094271
C29	H39	1.082669
C30	H40	1.090992
C31	H42	1.091864
C31	H43	1.088286
C31	H41	1.087788
C32	H44	1.085919
C32	H45	1.089964
C32	H46	1.090157

Total SCF energy

	Value	Units
Total Energy	-2165.58950710	Eh
Nuclear Repulsion	3857.54588977	Eh
Electronic Energy	-6023.13539687	Eh
One Electron Energy	-10656.09908102	Eh
Two Electron Energy	4632.96368415	Eh
Potential Energy	-4323.90011213	Eh
Kinetic Energy	2158.31060503	Eh
Virial Ratio	2.00337250
Dispersion correction	-0.026644960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68375	-18.79537	0.88838
y	-14.78598	14.39829	-0.38769
z	6.40897	-4.39645	2.01252
μ [Debye]			5.67781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.5895071	Eh
Final Single Point Energy	-2165.61615206
Nuclear Repulsion	3857.54588977	Eh
Dispersion correction	-0.026644960	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License