flucetosulfuron_CONF56_gas

Title:	flucetosulfuron_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425594
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_CONF56_gas
S	1.940964	-1.730704	1.346099
F	1.311001	2.788863	1.971575
O	0.714136	2.080379	-0.704450
O	1.977523	-0.763212	2.425526
O	2.538710	-3.030543	1.506166
O	-0.264143	3.673836	-2.596266
O	-0.477368	0.323793	-1.403961
O	0.547290	-3.174086	-0.857717
O	-2.714249	0.758964	2.825875
O	-5.648533	-0.510378	-0.536645
N	2.853425	0.776216	-1.675475
N	0.323559	-1.864165	0.992223
N	-1.500155	-2.362330	-0.351697
N	-2.071347	-0.786655	1.266871
N	-3.568240	-1.437717	-0.438352
C	1.434368	1.259928	0.197897
C	2.332527	0.297980	-0.556343
C	2.229535	2.181565	1.120979
C	2.616985	-1.003708	-0.133336
C	3.036773	3.253974	0.428769
C	3.441600	-1.806992	-0.905448
C	3.980721	-1.285364	-2.065852
C	3.651182	0.014121	-2.405695
C	-0.200096	1.492078	-1.460824
C	-0.142870	-2.512401	-0.126624
C	-0.907068	2.465623	-2.388940
C	-2.406176	-1.481456	0.188661
C	0.858735	3.583844	-3.437956
C	-2.989101	0.043843	1.751906
C	-4.470504	-0.604917	0.055329
C	-4.240348	0.187443	1.173694
C	-1.425409	0.670557	3.416340
C	-5.891284	-1.305576	-1.686114
H	0.726631	0.709892	0.818046
H	2.874340	1.552723	1.738252
H	3.561475	3.852678	1.172604
H	3.781015	2.813509	-0.232173
H	2.405741	3.913962	-0.163459
H	3.646080	-2.824340	-0.604761
H	4.627485	-1.877421	-2.697133
H	-0.340251	-1.270805	1.506127
H	4.043307	0.464801	-3.310180
H	-1.879733	2.682146	-1.934887
H	-1.112227	1.922223	-3.322199
H	1.654365	2.958313	-3.019848
H	0.592684	3.189428	-4.427186
H	1.246815	4.592922	-3.568340
H	-4.983344	0.862647	1.569123
H	-0.652369	1.087306	2.770116
H	-1.477412	1.268314	4.321961
H	-1.162943	-0.354028	3.681187
H	-5.191592	-1.078226	-2.490950
H	-5.828022	-2.370821	-1.462372
H	-6.901597	-1.061015	-2.003244
H	-1.820311	-2.814704	-1.194662

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	1.781644
S1	N12	1.661036
S1	O4	1.450014
S1	O5	1.439619
F2	C18	1.391413
O3	C16	1.416370
O3	C24	1.324394
O6	C28	1.406199
O6	C26	1.384238
O7	C24	1.202083
O8	C25	1.203597
O9	C32	1.420413
O9	C29	1.319224
O10	C33	1.418643
O10	C30	1.321788
N11	C17	1.323821
N11	C23	1.323037
N12	C25	1.374622
N12	H41	1.028016
N13	C25	1.383980
N13	C27	1.374336
N13	H55	1.008827
N14	C29	1.329383
N14	C27	1.325668
N15	C30	1.323388
N15	C27	1.321155
C16	C18	1.527673
C16	C17	1.516876
C16	H34	1.089961
C17	C19	1.397942
C18	C20	1.510248
C18	H35	1.091898
C19	C21	1.386150
C20	H36	1.089518
C20	H37	1.088462
C20	H38	1.088356
C21	C22	1.381769
C21	H39	1.080380
C22	C23	1.383022
C22	H40	1.080440
C23	H42	1.083959
C24	C26	1.519539
C26	H44	1.099248
C26	H43	1.095045
C28	H46	1.097690
C28	H45	1.095048
C28	H47	1.088965
C29	C31	1.385846
C30	C31	1.389801
C31	H48	1.079031
C32	H49	1.090356
C32	H51	1.090324
C32	H50	1.086355
C33	H52	1.090421
C33	H53	1.090325
C33	H54	1.086791

Total SCF energy

	Value	Units
Total Energy	-2072.96325510	Eh
Nuclear Repulsion	4132.02508752	Eh
Electronic Energy	-6204.98834262	Eh
One Electron Energy	-11065.92394973	Eh
Two Electron Energy	4860.93560711	Eh
Potential Energy	-4138.47598072	Eh
Kinetic Energy	2065.51272562	Eh
Virial Ratio	2.00360711
Dispersion correction	-0.037183900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87249	2.44615	-0.42633
y	14.86087	-14.31157	0.54930
z	-13.64064	12.07289	-1.56775
μ [Debye]			4.35927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.9632551	Eh
Final Single Point Energy	-2073.000439
Nuclear Repulsion	4132.02508752	Eh
Dispersion correction	-0.037183900	Eh

Report data

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