flucetosulfuron_CONF58_gas

Title:	flucetosulfuron_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425592
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_CONF58_gas
S	1.945721	-1.734697	1.352662
F	1.307408	2.780404	1.977935
O	0.718118	2.076265	-0.701557
O	1.983457	-0.765722	2.430641
O	2.544482	-3.033941	1.513089
O	-0.252104	3.672244	-2.595243
O	-0.478127	0.323190	-1.401969
O	0.549780	-3.185329	-0.843800
O	-2.708782	0.767640	2.822200
O	-5.634941	-0.498829	-0.547873
N	2.854849	0.770848	-1.671081
N	0.327776	-1.869458	1.001580
N	-1.496360	-2.368424	-0.341622
N	-2.066585	-0.786276	1.271010
N	-3.559918	-1.435638	-0.438108
C	1.435124	1.254405	0.202018
C	2.334353	0.292814	-0.551672
C	2.228084	2.174706	1.128344
C	2.618805	-1.008992	-0.128733
C	3.035960	3.248756	0.439468
C	3.441029	-1.813170	-0.902398
C	3.978718	-1.292195	-2.063789
C	3.651013	0.008106	-2.402446
C	-0.196082	1.490205	-1.459795
C	-0.139579	-2.519814	-0.115545
C	-0.899149	2.466029	-2.388550
C	-2.400696	-1.482656	0.193656
C	0.871670	3.578778	-3.435223
C	-2.982060	0.050452	1.749300
C	-4.459819	-0.596780	0.049003
C	-4.230199	0.198215	1.165523
C	-1.424031	0.673388	3.420641
C	-5.875280	-1.294339	-1.697714
H	0.725241	0.703462	0.819081
H	2.871824	1.545383	1.745916
H	3.558970	3.846407	1.185258
H	3.781557	2.809906	-0.221070
H	2.405492	3.909509	-0.152656
H	3.644939	-2.830735	-0.601986
H	4.623069	-1.885275	-2.696557
H	-0.334917	-1.274484	1.514910
H	4.042412	0.458663	-3.307358
H	-1.872027	2.685600	-1.936410
H	-1.104199	1.922913	-3.322045
H	1.666260	2.954580	-3.014042
H	0.606656	3.181024	-4.423285
H	1.259909	4.587196	-3.568581
H	-4.971334	0.878447	1.555697
H	-0.644673	1.084060	2.778035
H	-1.477933	1.273902	4.324367
H	-1.169057	-0.352149	3.689762
H	-5.815341	-2.359695	-1.473483
H	-6.883787	-1.047759	-2.019163
H	-5.171905	-1.068931	-2.499965
H	-1.816552	-2.823214	-1.183416

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	1.781634
S1	N12	1.661073
S1	O4	1.449957
S1	O5	1.439544
F2	C18	1.391517
O3	C16	1.416333
O3	C24	1.324444
O6	C28	1.406119
O6	C26	1.384321
O7	C24	1.202006
O8	C25	1.203529
O9	C32	1.420423
O9	C29	1.319149
O10	C33	1.418708
O10	C30	1.321653
N11	C17	1.323824
N11	C23	1.323082
N12	C25	1.374537
N12	H41	1.027942
N13	C25	1.383793
N13	C27	1.374384
N13	H55	1.008947
N14	C29	1.329274
N14	C27	1.325619
N15	C30	1.323171
N15	C27	1.321034
C16	C18	1.527684
C16	C17	1.517010
C16	H34	1.090064
C17	C19	1.398030
C18	C20	1.510231
C18	H35	1.091716
C19	C21	1.386114
C20	H36	1.089463
C20	H37	1.088492
C20	H38	1.088437
C21	C22	1.381794
C21	H39	1.080400
C22	C23	1.383062
C22	H40	1.080429
C23	H42	1.084002
C24	C26	1.519579
C26	H44	1.099288
C26	H43	1.095050
C28	H46	1.097592
C28	H45	1.094710
C28	H47	1.088770
C29	C31	1.385814
C30	C31	1.389734
C31	H48	1.078996
C32	H51	1.090488
C32	H49	1.090409
C32	H50	1.086390
C33	H54	1.090482
C33	H52	1.090347
C33	H53	1.086838

Total SCF energy

	Value	Units
Total Energy	-2072.96325166	Eh
Nuclear Repulsion	4132.74778058	Eh
Electronic Energy	-6205.71103224	Eh
One Electron Energy	-11067.36662809	Eh
Two Electron Energy	4861.65559585	Eh
Potential Energy	-4138.47892877	Eh
Kinetic Energy	2065.51567712	Eh
Virial Ratio	2.00360567
Dispersion correction	-0.037199529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85185	2.42810	-0.42374
y	14.88319	-14.33311	0.55008
z	-13.66217	12.09204	-1.57013
μ [Debye]			4.36379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96325166	Eh
Final Single Point Energy	-2073.00045119
Nuclear Repulsion	4132.74778058	Eh
Dispersion correction	-0.037199529	Eh

Report data

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