penoxsulam_CONF77_gas

Title:	penoxsulam_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429734
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_CONF77_gas
S	-0.759427	1.016843	1.572438
F	-2.560241	-1.862390	1.101338
F	-3.741524	-0.193119	1.823356
F	-4.453000	-1.425783	0.228768
F	1.833517	4.192283	0.186888
F	0.701984	5.986926	-0.364442
O	-0.129271	2.578177	-0.698366
O	-0.858871	2.381879	2.036468
O	-1.141092	-0.086027	2.408478
O	0.201822	-3.717598	-1.873354
O	4.907638	-1.973975	0.125386
N	0.836766	0.803058	1.174124
N	2.681679	-1.733466	-0.086404
N	0.561365	-1.199726	-0.090466
N	2.620248	-0.601484	0.632395
N	3.713495	-3.529491	-1.079975
C	-1.627537	0.913143	-0.004746
C	-2.709519	0.066454	-0.276673
C	-1.181228	1.796091	-0.993571
C	-3.287244	0.100739	-1.539992
C	1.335200	-0.336530	0.586287
C	-1.771741	1.817222	-2.249627
C	-3.350606	-0.858872	0.741844
C	1.430016	-2.096582	-0.516468
C	-2.818323	0.961589	-2.517416
C	1.331533	-3.271137	-1.307944
C	3.794365	-2.458178	-0.374109
C	-0.119462	3.930486	-1.093750
C	2.506367	-3.933916	-1.536478
C	0.582865	4.690711	0.012772
C	-1.029939	-3.517315	-1.200146
C	6.095411	-2.709073	-0.133648
H	1.417841	1.629005	1.182073
H	-4.120712	-0.542339	-1.774089
H	-1.400956	2.486362	-3.015364
H	-3.279739	0.962160	-3.495404
H	0.419443	4.063125	-2.038196
H	-1.133386	4.325083	-1.211940
H	2.499332	-4.836799	-2.134047
H	0.053522	4.637698	0.964676
H	-1.754970	-4.147078	-1.711301
H	-1.353449	-2.479129	-1.251292
H	-0.976528	-3.819847	-0.152767
H	6.890419	-2.162972	0.365286
H	6.033496	-3.720625	0.267736
H	6.301834	-2.769479	-1.202278

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	1.445177
S1	C17	1.803296
S1	O9	1.435602
S1	N12	1.658973
F2	C23	1.327012
F3	C23	1.328801
F4	C23	1.341606
F5	C30	1.357526
F6	C30	1.355232
O7	C28	1.408959
O7	C19	1.343658
O10	C26	1.339874
O10	C31	1.417941
O11	C27	1.312755
O11	C32	1.420659
N12	H33	1.009901
N12	C21	1.375736
N13	N15	1.342322
N13	C24	1.372395
N13	C27	1.358695
N14	C21	1.342357
N14	C24	1.319236
N15	C21	1.312888
N16	C27	1.285495
N16	C29	1.352447
C17	C19	1.398772
C17	C18	1.400540
C18	C20	1.389574
C18	C23	1.518090
C19	C22	1.388103
C20	C25	1.384308
C20	H34	1.078434
C22	H35	1.082397
C22	C25	1.378097
C24	C26	1.419758
C25	H36	1.081372
C26	C29	1.368115
C28	H38	1.094403
C28	C30	1.515123
C28	H37	1.095441
C29	H39	1.082745
C30	H40	1.090475
C31	H43	1.091504
C31	H41	1.087911
C31	H42	1.088625
C32	H45	1.090037
C32	H44	1.085909
C32	H46	1.090059

Total SCF energy

	Value	Units
Total Energy	-2165.58880801	Eh
Nuclear Repulsion	3886.75393366	Eh
Electronic Energy	-6052.34274167	Eh
One Electron Energy	-10714.37245050	Eh
Two Electron Energy	4662.02970883	Eh
Potential Energy	-4323.88865515	Eh
Kinetic Energy	2158.29984714	Eh
Virial Ratio	2.00337718
Dispersion correction	-0.027534281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51337	-16.18646	0.32691
y	-12.15128	12.04078	-0.11050
z	-16.72327	14.30524	-2.41803
μ [Debye]			6.20841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58880801	Eh
Final Single Point Energy	-2165.61634229
Nuclear Repulsion	3886.75393366	Eh
Dispersion correction	-0.027534281	Eh

Report data

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