cinosulfuron_CONF263_gas

Title:	cinosulfuron_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426867
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF263_gas
S	-2.197653	-1.565051	-0.228638
O	-1.008792	0.940216	0.729464
O	-1.870396	-1.914431	1.135724
O	-3.014881	-2.431389	-1.039828
O	-0.100964	1.106640	3.464517
O	-1.374583	-0.587005	-2.974099
O	2.995925	-1.198302	1.522108
O	5.184730	0.495453	-2.017097
N	-0.695810	-1.369140	-0.941434
N	0.819750	-0.463124	-2.456128
N	3.029576	0.021650	-2.248677
N	1.852603	-0.866875	-0.412518
N	4.134706	-0.356437	-0.193440
C	-2.916075	0.054761	-0.277732
C	-2.256216	1.153083	0.289585
C	-4.176261	0.189804	-0.834228
C	-2.911943	2.380400	0.311977
C	-0.241681	1.990389	1.277523
C	-4.818486	1.416839	-0.811714
C	-4.182633	2.500156	-0.232193
C	-0.524845	2.223425	2.744959
C	-0.508556	-0.801782	-2.169625
C	1.936066	-0.440584	-1.672547
C	-0.438981	1.158608	4.821407
C	2.980953	-0.801681	0.276229
C	4.092401	0.035937	-1.454595
C	1.790972	-1.697089	2.102439
C	6.373953	0.543828	-1.240994
H	-4.648611	-0.668638	-1.290112
H	-2.450019	3.255674	0.746165
H	0.101107	-1.372773	-0.299097
H	-0.371062	2.919446	0.713452
H	0.797811	1.682959	1.154149
H	-5.802614	1.521823	-1.245424
H	-4.673698	3.463911	-0.203529
H	0.013486	3.133337	3.055792
H	-1.595550	2.420863	2.905490
H	0.954601	-0.099518	-3.388532
H	-1.523431	1.218695	4.973919
H	-0.079096	0.243678	5.288831
H	0.023420	2.012572	5.332991
H	2.060311	-1.993388	3.111914
H	1.414137	-2.564969	1.561457
H	1.013254	-0.935939	2.148802
H	6.262309	1.193939	-0.373356
H	7.136783	0.944286	-1.902913
H	6.669978	-0.446349	-0.895346

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	C14	1.772662
S1	N9	1.673915
S1	O3	1.445907
S1	O4	1.440983
O2	C18	1.411273
O2	C15	1.339729
O5	C24	1.399324
O5	C21	1.394506
O6	C22	1.201379
O7	C27	1.427405
O7	C25	1.307573
O8	C28	1.420890
O8	C26	1.311772
N9	C22	1.365801
N9	H31	1.023566
N10	C22	1.400418
N10	C23	1.364063
N10	H38	1.009837
N11	C26	1.326788
N11	C23	1.319602
N12	C23	1.332803
N12	C25	1.323554
N13	C25	1.322867
N13	C26	1.321461
C14	C15	1.401276
C14	C16	1.384194
C15	C17	1.391685
C16	C19	1.385126
C16	H29	1.080679
C17	C20	1.387485
C17	H30	1.080739
C18	C21	1.512566
C18	H32	1.094560
C18	H33	1.090999
C19	C20	1.383376
C19	H34	1.080571
C20	H35	1.082031
C21	H36	1.101979
C21	H37	1.100528
C24	H41	1.097628
C24	H39	1.096769
C24	H40	1.088623
C27	H43	1.089900
C27	H44	1.089194
C27	H42	1.085991
C28	H45	1.089910
C28	H47	1.089749
C28	H46	1.086468

Total SCF energy

	Value	Units
Total Energy	-1781.71894000	Eh
Nuclear Repulsion	3091.65201278	Eh
Electronic Energy	-4873.37095277	Eh
One Electron Energy	-8589.48804029	Eh
Two Electron Energy	3716.11708752	Eh
Potential Energy	-3557.07679930	Eh
Kinetic Energy	1775.35785931	Eh
Virial Ratio	2.00358299
Dispersion correction	-0.026526623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83146	-3.65410	1.17736
y	15.57296	-13.23151	2.34145
z	21.03664	-19.52563	1.51101
μ [Debye]			7.68941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71894	Eh
Final Single Point Energy	-1781.74546662
Nuclear Repulsion	3091.65201278	Eh
Dispersion correction	-0.026526623	Eh

Report data

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