flucetosulfuron_CONF57_gas

Title:	flucetosulfuron_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425593
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_CONF57_gas
S	1.948394	-1.732487	1.350732
F	1.305432	2.782029	1.977993
O	0.710097	2.076561	-0.700063
O	1.985711	-0.763785	2.429003
O	2.549949	-3.030563	1.510021
O	-0.268997	3.670727	-2.590927
O	-0.480914	0.320042	-1.400607
O	0.552487	-3.185399	-0.844276
O	-2.707546	0.764715	2.823412
O	-5.629906	-0.495191	-0.552292
N	2.847673	0.775104	-1.674434
N	0.330219	-1.870474	1.001757
N	-1.494311	-2.370885	-0.340566
N	-2.064925	-0.788969	1.272215
N	-3.556684	-1.435473	-0.439489
C	1.431093	1.256182	0.201684
C	2.330284	0.296127	-0.553982
C	2.224827	2.178052	1.125803
C	2.617979	-1.005122	-0.131469
C	3.028817	3.253578	0.434690
C	3.440599	-1.807622	-0.906471
C	3.975202	-1.285622	-2.068855
C	3.644026	0.013924	-2.407179
C	-0.203242	1.488151	-1.457445
C	-0.137079	-2.520898	-0.115394
C	-0.911944	2.462500	-2.383371
C	-2.398367	-1.484248	0.193885
C	0.853122	3.580927	-3.433436
C	-2.980054	0.048685	1.749581
C	-4.456064	-0.595444	0.046604
C	-4.226965	0.198742	1.163772
C	-1.423616	0.668911	3.423401
C	-5.869425	-1.289499	-1.703127
H	0.723870	0.704104	0.820830
H	2.871451	1.549899	1.741537
H	3.773285	2.816231	-0.228098
H	2.395372	3.913239	-0.155507
H	3.552878	3.852116	1.179000
H	3.647284	-2.824690	-0.606209
H	4.619783	-1.877373	-2.702631
H	-0.332966	-1.276278	1.515469
H	4.032559	0.464985	-3.313084
H	-1.884105	2.678898	-1.928246
H	-1.118071	1.919440	-3.316660
H	0.586832	3.184068	-4.421470
H	1.238769	4.590357	-3.566003
H	1.649887	2.957919	-3.014922
H	-4.967658	0.879979	1.553032
H	-0.643039	1.079551	2.782096
H	-1.478131	1.268632	4.327613
H	-1.169743	-0.357137	3.691922
H	-5.812646	-2.355180	-1.479315
H	-6.876569	-1.040266	-2.026918
H	-5.163500	-1.065438	-2.503579
H	-1.814191	-2.824846	-1.182989

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	1.781663
S1	N12	1.661118
S1	O4	1.449981
S1	O5	1.439529
F2	C18	1.391511
O3	C16	1.416335
O3	C24	1.324402
O6	C28	1.406071
O6	C26	1.384295
O7	C24	1.202003
O8	C25	1.203467
O9	C32	1.420437
O9	C29	1.319118
O10	C33	1.418702
O10	C30	1.321602
N11	C17	1.323829
N11	C23	1.323060
N12	C25	1.374571
N12	H41	1.028000
N13	C25	1.383938
N13	C27	1.374438
N13	H55	1.009000
N14	C29	1.329287
N14	C27	1.325667
N15	C30	1.323185
N15	C27	1.321075
C16	C18	1.527696
C16	C17	1.516997
C16	H34	1.090090
C17	C19	1.398047
C18	C20	1.510230
C18	H35	1.091708
C19	C21	1.386123
C20	H38	1.089443
C20	H36	1.088482
C20	H37	1.088457
C21	C22	1.381818
C21	H39	1.080418
C22	C23	1.383098
C22	H40	1.080429
C23	H42	1.084010
C24	C26	1.519524
C26	H44	1.099287
C26	H43	1.095018
C28	H45	1.097551
C28	H47	1.094590
C28	H46	1.088690
C29	C31	1.385813
C30	C31	1.389706
C31	H48	1.078996
C32	H51	1.090564
C32	H49	1.090503
C32	H50	1.086387
C33	H54	1.090531
C33	H52	1.090409
C33	H53	1.086875

Total SCF energy

	Value	Units
Total Energy	-2072.96322893	Eh
Nuclear Repulsion	4133.56878901	Eh
Electronic Energy	-6206.53201794	Eh
One Electron Energy	-11069.00621945	Eh
Two Electron Energy	4862.47420151	Eh
Potential Energy	-4138.47868571	Eh
Kinetic Energy	2065.51545679	Eh
Virial Ratio	2.00360577
Dispersion correction	-0.037220528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90619	2.47919	-0.42700
y	14.89843	-14.34507	0.55337
z	-13.67054	12.09832	-1.57223
μ [Debye]			4.37340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96322893	Eh
Final Single Point Energy	-2073.00044945
Nuclear Repulsion	4133.56878901	Eh
Dispersion correction	-0.037220528	Eh

Report data

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