flucetosulfuron_CONF82_gas

Title:	flucetosulfuron_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425583
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_CONF82_gas
S	1.983300	-1.789252	1.358422
F	1.677238	2.802624	2.013557
O	1.119808	2.135938	-0.658159
O	2.052505	-0.839490	2.452448
O	2.482373	-3.129896	1.518664
O	-1.471667	2.264596	-3.098053
O	-0.218818	0.490203	-1.369062
O	0.559265	-3.104207	-0.904048
O	-2.544012	0.988399	2.738410
O	-5.499841	-0.126946	-0.659957
N	3.178070	0.694780	-1.581798
N	0.370702	-1.804540	0.956006
N	-1.445780	-2.171769	-0.441013
N	-1.961094	-0.581867	1.181629
N	-3.467841	-1.152685	-0.543774
C	1.748881	1.254737	0.256423
C	2.590317	0.236358	-0.488246
C	2.579139	2.099453	1.219125
C	2.753648	-1.093142	-0.088372
C	3.531343	3.080110	0.577456
C	3.526405	-1.946719	-0.860766
C	4.134258	-1.447298	-1.996657
C	3.925949	-0.116229	-2.311619
C	0.158905	1.625898	-1.426240
C	-0.106338	-2.408414	-0.182397
C	-0.358548	2.678754	-2.388986
C	-2.315505	-1.255095	0.095781
C	-2.664204	2.298381	-2.358258
C	-2.842919	0.289106	1.660192
C	-4.335296	-0.282185	-0.054363
C	-4.079933	0.494642	1.069846
C	-1.265475	0.837509	3.338727
C	-5.763874	-0.898621	-1.821389
H	0.982134	0.753706	0.847226
H	3.119207	1.412156	1.873371
H	4.062233	3.633033	1.351677
H	4.269863	2.562138	-0.031238
H	3.010889	3.792371	-0.059779
H	3.637877	-2.984041	-0.579852
H	4.742293	-2.078711	-2.628353
H	-0.264563	-1.173152	1.459188
H	4.376551	0.319335	-3.196187
H	0.442682	2.882059	-3.106881
H	-0.526304	3.615060	-1.835889
H	-2.893514	3.310199	-2.000226
H	-3.468015	1.982470	-3.021646
H	-2.651333	1.625878	-1.495555
H	-4.795214	1.201370	1.461328
H	-1.054373	-0.198509	3.605153
H	-0.468102	1.216313	2.698411
H	-1.295061	1.436813	4.244377
H	-5.755928	-1.967773	-1.608026
H	-6.756218	-0.602101	-2.150564
H	-5.041327	-0.698132	-2.613346
H	-1.771594	-2.598778	-1.295162

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	1.780791
S1	N12	1.662121
S1	O4	1.450424
S1	O5	1.439471
F2	C18	1.392479
O3	C16	1.417289
O3	C24	1.331700
O6	C28	1.403774
O6	C26	1.383234
O7	C24	1.198227
O8	C25	1.203302
O9	C32	1.420495
O9	C29	1.319436
O10	C33	1.419197
O10	C30	1.321744
N11	C17	1.323427
N11	C23	1.322761
N12	C25	1.374115
N12	H41	1.027329
N13	C25	1.384553
N13	C27	1.372902
N13	H55	1.008991
N14	C29	1.328620
N14	C27	1.325862
N15	C30	1.322789
N15	C27	1.321891
C16	C18	1.526325
C16	C17	1.516457
C16	H34	1.089946
C17	C19	1.397908
C18	C20	1.510007
C18	H35	1.091828
C19	C21	1.386485
C20	H36	1.089489
C20	H38	1.088236
C20	H37	1.088217
C21	C22	1.381722
C21	H39	1.080452
C22	C23	1.383596
C22	H40	1.080476
C23	H42	1.084075
C24	C26	1.517611
C26	H44	1.100331
C26	H43	1.094840
C28	H45	1.097518
C28	H47	1.093930
C28	H46	1.089034
C29	C31	1.385986
C30	C31	1.390150
C31	H48	1.079050
C32	H50	1.090551
C32	H49	1.090358
C32	H51	1.086390
C33	H54	1.090626
C33	H52	1.090263
C33	H53	1.086751

Total SCF energy

	Value	Units
Total Energy	-2072.96387264	Eh
Nuclear Repulsion	4151.87367468	Eh
Electronic Energy	-6224.83754732	Eh
One Electron Energy	-11105.51807532	Eh
Two Electron Energy	4880.68052800	Eh
Potential Energy	-4138.47800698	Eh
Kinetic Energy	2065.51413434	Eh
Virial Ratio	2.00360672
Dispersion correction	-0.038003581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.23796	8.63613	-0.60184
y	14.28032	-13.29896	0.98136
z	-9.44024	8.45505	-0.98518
μ [Debye]			3.85136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96387264	Eh
Final Single Point Energy	-2073.00187622
Nuclear Repulsion	4151.87367468	Eh
Dispersion correction	-0.038003581	Eh

Report data

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