penoxsulam_CONF176_gas

Title:	penoxsulam_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429772
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_CONF176_gas
S	-1.503565	-0.120110	1.578401
F	-5.042795	0.300232	1.661282
F	-5.612018	0.732359	-0.349359
F	-4.145428	-0.777150	0.000865
F	2.832378	1.561197	-0.253185
F	3.244034	2.849734	1.467535
O	0.114994	1.830123	0.181399
O	-0.390099	0.361788	2.351046
O	-2.634898	-0.725802	2.227076
O	2.182198	-2.720356	-3.668776
O	4.103218	-0.910563	1.045134
N	-0.948209	-1.245503	0.486971
N	2.359070	-1.462723	-0.262412
N	0.467043	-1.850334	-1.280580
N	1.422345	-1.136991	0.643510
N	4.494851	-1.711116	-1.074658
C	-2.121819	1.239187	0.561545
C	-3.481338	1.464339	0.290381
C	-1.177429	2.180668	0.136457
C	-3.868744	2.688585	-0.234495
C	0.321988	-1.377773	-0.029345
C	-1.586316	3.408989	-0.371618
C	-4.568705	0.416925	0.430366
C	1.775500	-1.905265	-1.418602
C	-2.930900	3.667075	-0.522533
C	2.633332	-2.303069	-2.474380
C	3.706280	-1.364598	-0.120112
C	1.049394	2.744606	0.715267
C	3.971897	-2.184473	-2.230134
C	2.336982	1.984870	0.939486
C	1.172779	-3.717823	-3.665628
C	5.502111	-0.729924	1.220388
H	-1.673139	-1.675953	-0.071813
H	-4.908976	2.888105	-0.441124
H	-0.854218	4.145579	-0.674396
H	-3.256074	4.620476	-0.915806
H	1.237267	3.579954	0.031197
H	0.698953	3.144618	1.671030
H	4.683051	-2.463501	-2.997468
H	2.218657	1.126367	1.598735
H	1.473644	-4.589694	-3.077543
H	1.043109	-4.023694	-4.701234
H	0.225048	-3.340535	-3.281552
H	5.621681	-0.347193	2.229534
H	6.040963	-1.671097	1.114218
H	5.900139	-0.012375	0.503287

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	1.438406
S1	N12	1.663174
S1	O9	1.437900
S1	C17	1.806633
F2	C23	1.324210
F3	C23	1.340139
F4	C23	1.337703
F5	C30	1.359184
F6	C30	1.359989
O7	C19	1.339873
O7	C28	1.412231
O10	C26	1.343217
O10	C31	1.419111
O11	C32	1.421354
O11	C27	1.312062
N12	H33	1.011459
N12	C21	1.377490
N13	N15	1.343224
N13	C27	1.358254
N13	C24	1.368639
N14	C21	1.345342
N14	C24	1.316863
N15	C21	1.312058
N16	C29	1.353762
N16	C27	1.285720
C17	C19	1.399628
C17	C18	1.404463
C18	C20	1.387212
C18	C23	1.516258
C19	C22	1.390720
C20	C25	1.385626
C20	H34	1.079160
C22	C25	1.377421
C22	H35	1.081761
C24	C26	1.417318
C25	H36	1.081377
C26	C29	1.365825
C28	C30	1.511739
C28	H37	1.095926
C28	H38	1.093756
C29	H39	1.082773
C30	H40	1.088870
C31	H42	1.087590
C31	H41	1.093857
C31	H43	1.089979
C32	H44	1.085889
C32	H46	1.089742
C32	H45	1.089697

Total SCF energy

	Value	Units
Total Energy	-2165.58833593	Eh
Nuclear Repulsion	3889.14594933	Eh
Electronic Energy	-6054.73428526	Eh
One Electron Energy	-10719.36410663	Eh
Two Electron Energy	4664.62982137	Eh
Potential Energy	-4323.87596643	Eh
Kinetic Energy	2158.28763050	Eh
Virial Ratio	2.00338264
Dispersion correction	-0.027425927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.51637	-24.89963	0.61674
y	-3.49506	4.51368	1.01861
z	-11.20124	9.98177	-1.21947
μ [Debye]			4.33229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58833593	Eh
Final Single Point Energy	-2165.61576186
Nuclear Repulsion	3889.14594933	Eh
Dispersion correction	-0.027425927	Eh

Report data

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