flucetosulfuron_CONF72_gas

Title:	flucetosulfuron_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425586
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF72_gas
S	1.990977	-1.766626	1.359810
F	1.564323	2.819259	1.993312
O	1.043006	2.131450	-0.677116
O	2.051122	-0.818182	2.455594
O	2.506261	-3.101572	1.516366
O	-1.379419	2.162383	-3.296544
O	-0.197717	0.439503	-1.454067
O	0.567850	-3.088236	-0.905119
O	-2.548912	0.944343	2.792442
O	-5.514958	-0.155976	-0.600875
N	3.140070	0.734764	-1.582720
N	0.377498	-1.799570	0.962623
N	-1.441250	-2.168994	-0.429703
N	-1.959491	-0.598069	1.210506
N	-3.471836	-1.163037	-0.511437
C	1.683841	1.265305	0.243475
C	2.556268	0.265752	-0.491828
C	2.487542	2.129923	1.211261
C	2.749741	-1.057892	-0.086396
C	3.427920	3.125458	0.575275
C	3.547845	-1.894775	-0.850915
C	4.150818	-1.384354	-1.984418
C	3.911834	-0.059974	-2.305266
C	0.132041	1.591346	-1.485100
C	-0.098843	-2.400143	-0.177796
C	-0.401727	2.639394	-2.443055
C	-2.314694	-1.263995	0.120320
C	-2.642113	1.997570	-2.705157
C	-2.847480	0.257229	1.706850
C	-4.344970	-0.307198	-0.004840
C	-4.090917	0.456249	1.128236
C	-1.267563	0.793019	3.387224
C	-5.784625	-0.922923	-1.763809
H	0.923307	0.746977	0.827771
H	3.033649	1.456086	1.874251
H	4.183856	2.618491	-0.020942
H	2.902017	3.824016	-0.072159
H	3.938604	3.692506	1.352740
H	3.682433	-2.928141	-0.565872
H	4.778276	-2.002643	-2.609957
H	-0.262403	-1.179913	1.474185
H	4.358198	0.384055	-3.187628
H	0.438693	2.981077	-3.054327
H	-0.734587	3.509829	-1.857487
H	-3.342569	1.754306	-3.502655
H	-2.664637	1.187658	-1.972375
H	-2.987836	2.917219	-2.217394
H	-4.810809	1.150186	1.533627
H	-1.298975	1.378598	4.301699
H	-1.049633	-0.245517	3.637673
H	-0.474889	1.186467	2.750380
H	-6.781674	-0.630863	-2.082213
H	-5.071263	-0.714056	-2.561516
H	-5.767996	-1.992824	-1.555954
H	-1.767287	-2.589987	-1.286713

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	C19	1.780320
S1	N12	1.661974
S1	O4	1.450485
S1	O5	1.439482
F2	C18	1.392523
O3	C16	1.417168
O3	C24	1.332069
O6	C28	1.404029
O6	C26	1.382702
O7	C24	1.198518
O8	C25	1.202892
O9	C32	1.420746
O9	C29	1.319007
O10	C33	1.418923
O10	C30	1.321740
N11	C17	1.323194
N11	C23	1.322611
N12	C25	1.374098
N12	H41	1.027202
N13	C25	1.385259
N13	C27	1.372754
N13	H55	1.008961
N14	C29	1.329066
N14	C27	1.325946
N15	C30	1.323429
N15	C27	1.322228
C16	C18	1.526470
C16	C17	1.516874
C16	H34	1.090173
C17	C19	1.397798
C18	C20	1.509927
C18	H35	1.091716
C19	C21	1.386302
C20	H38	1.089400
C20	H36	1.088085
C20	H37	1.087993
C21	C22	1.381642
C21	H39	1.080374
C22	C23	1.383488
C22	H40	1.080409
C23	H42	1.083958
C24	C26	1.516902
C26	H44	1.100610
C26	H43	1.093941
C28	H47	1.096901
C28	H46	1.092444
C28	H45	1.088953
C29	C31	1.385835
C30	C31	1.389696
C31	H48	1.078951
C32	H50	1.090310
C32	H51	1.090277
C32	H49	1.086349
C33	H53	1.090343
C33	H54	1.090031
C33	H52	1.086640

Total SCF energy

	Value	Units
Total Energy	-2072.96381537	Eh
Nuclear Repulsion	4150.54696343	Eh
Electronic Energy	-6223.51077879	Eh
One Electron Energy	-11102.82165037	Eh
Two Electron Energy	4879.31087158	Eh
Potential Energy	-4138.48511423	Eh
Kinetic Energy	2065.52129886	Eh
Virial Ratio	2.00360321
Dispersion correction	-0.037902804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50142	8.82729	-0.67413
y	13.57926	-12.63201	0.94725
z	-9.88963	8.95807	-0.93156
μ [Debye]			3.78681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96381537	Eh
Final Single Point Energy	-2073.00171817
Nuclear Repulsion	4150.54696343	Eh
Dispersion correction	-0.037902804	Eh

Report data

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