flucetosulfuron_CONF73_gas

Title:	flucetosulfuron_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425585
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_CONF73_gas
S	1.994005	-1.773833	1.357444
F	1.575374	2.811843	2.004347
O	1.043028	2.129912	-0.666032
O	2.061590	-0.828619	2.455550
O	2.506697	-3.110546	1.506885
O	-1.360070	2.172152	-3.303269
O	-0.203300	0.442925	-1.445104
O	0.556476	-3.096503	-0.897096
O	-2.538343	0.947333	2.809316
O	-5.504710	-0.124402	-0.592809
N	3.140264	0.736287	-1.579067
N	0.378640	-1.801305	0.967554
N	-1.447521	-2.169479	-0.415420
N	-1.956645	-0.596642	1.225877
N	-3.469148	-1.146264	-0.500866
C	1.686677	1.261747	0.250422
C	2.556236	0.263461	-0.489920
C	2.494943	2.124697	1.216021
C	2.748224	-1.062080	-0.089830
C	3.431449	3.122288	0.577320
C	3.544309	-1.897013	-0.858625
C	4.147370	-1.382685	-1.990443
C	3.911058	-0.056304	-2.305090
C	0.127866	1.594388	-1.472473
C	-0.104877	-2.404896	-0.168251
C	-0.411876	2.650770	-2.418031
C	-2.314456	-1.257592	0.133601
C	-2.634179	1.968639	-2.748821
C	-2.839801	0.263456	1.722492
C	-4.337729	-0.286202	0.006426
C	-4.081356	0.471402	1.142821
C	-1.258060	0.789349	3.404651
C	-5.770575	-0.874817	-1.767390
H	0.928387	0.742885	0.837092
H	3.045078	1.449765	1.874626
H	4.189543	2.616667	-0.017360
H	2.903101	3.817130	-0.072288
H	3.939716	3.693433	1.353447
H	3.677663	-2.931791	-0.578107
H	4.773710	-1.999152	-2.618944
H	-0.258003	-1.181059	1.482554
H	4.358099	0.390916	-3.185555
H	0.431981	3.029217	-3.002821
H	-0.778569	3.498283	-1.817747
H	-2.998924	2.860618	-2.223164
H	-3.315098	1.761842	-3.573600
H	-2.665808	1.122186	-2.058376
H	-4.797213	1.169415	1.548460
H	-1.289693	1.368170	4.323449
H	-1.041937	-0.251322	3.647634
H	-0.464058	1.186482	2.771531
H	-5.061611	-0.644435	-2.563731
H	-5.742205	-1.948147	-1.578775
H	-6.771445	-0.587154	-2.078058
H	-1.778284	-2.591138	-1.270377

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	1.780461
S1	N12	1.661979
S1	O4	1.450460
S1	O5	1.439440
F2	C18	1.392564
O3	C16	1.416998
O3	C24	1.332162
O6	C28	1.404345
O6	C26	1.382676
O7	C24	1.198452
O8	C25	1.202881
O9	C32	1.420742
O9	C29	1.318996
O10	C33	1.418960
O10	C30	1.321782
N11	C17	1.323214
N11	C23	1.322661
N12	C25	1.374105
N12	H41	1.027251
N13	C25	1.385354
N13	C27	1.372785
N13	H55	1.009035
N14	C29	1.329045
N14	C27	1.325877
N15	C30	1.323437
N15	C27	1.322216
C16	C18	1.526551
C16	C17	1.516843
C16	H34	1.090139
C17	C19	1.397852
C18	C20	1.510023
C18	H35	1.091761
C19	C21	1.386330
C20	H38	1.089456
C20	H36	1.088119
C20	H37	1.088094
C21	C22	1.381748
C21	H39	1.080388
C22	C23	1.383522
C22	H40	1.080438
C23	H42	1.084006
C24	C26	1.517018
C26	H44	1.101400
C26	H43	1.094210
C28	H45	1.097716
C28	H47	1.092793
C28	H46	1.089347
C29	C31	1.385900
C30	C31	1.389635
C31	H48	1.078989
C32	H51	1.090410
C32	H50	1.090296
C32	H49	1.086381
C33	H52	1.090809
C33	H53	1.090146
C33	H54	1.086741

Total SCF energy

	Value	Units
Total Energy	-2072.96373899	Eh
Nuclear Repulsion	4149.96933651	Eh
Electronic Energy	-6222.93307550	Eh
One Electron Energy	-11101.66063635	Eh
Two Electron Energy	4878.72756085	Eh
Potential Energy	-4138.47668017	Eh
Kinetic Energy	2065.51294118	Eh
Virial Ratio	2.00360724
Dispersion correction	-0.037885410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.51219	8.82915	-0.68304
y	13.61332	-12.65919	0.95414
z	-9.99547	9.06741	-0.92805
μ [Debye]			3.80269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96373899	Eh
Final Single Point Energy	-2073.0016244
Nuclear Repulsion	4149.96933651	Eh
Dispersion correction	-0.037885410	Eh

Report data

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