cinosulfuron_CONF72_gas

Title:	cinosulfuron_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426835
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF72_gas
S	-2.234834	-1.598998	-0.255493
O	-1.603135	0.657968	1.501317
O	-1.977482	-2.205234	1.032223
O	-2.846277	-2.356977	-1.318605
O	0.795816	2.264900	0.712644
O	-1.322505	0.042881	-2.632440
O	2.921751	-1.693062	1.682338
O	5.280567	0.521125	-1.439610
N	-0.724070	-1.070340	-0.735227
N	0.856005	0.030284	-2.037054
N	3.093047	0.298992	-1.740310
N	1.835408	-0.878152	-0.135930
N	4.147222	-0.606910	0.172689
C	-3.160782	-0.103814	-0.062465
C	-2.747135	0.883348	0.840326
C	-4.319738	0.046062	-0.805068
C	-3.538966	2.019741	0.983543
C	-1.009208	1.685645	2.265632
C	-5.103616	1.176656	-0.649051
C	-4.707233	2.152906	0.247850
C	-0.317312	2.739545	1.413572
C	-0.486159	-0.317773	-1.848486
C	1.959316	-0.191139	-1.272231
C	1.957390	2.156816	1.486641
C	2.956122	-1.046562	0.541357
C	4.147183	0.049023	-0.976561
C	1.674260	-2.212281	2.131388
C	6.464138	0.293358	-0.687547
H	-4.599373	-0.722286	-1.511376
H	-3.264566	2.811460	1.666152
H	0.049665	-1.225348	-0.084710
H	-0.292424	1.177788	2.912990
H	-1.736429	2.163891	2.930636
H	-6.007782	1.294446	-1.228963
H	-5.307913	3.043291	0.379329
H	-1.009655	3.139031	0.668393
H	-0.044163	3.576034	2.075472
H	1.021533	0.582443	-2.866121
H	2.791253	1.970443	0.811980
H	2.172416	3.083252	2.034769
H	1.922198	1.337684	2.215688
H	0.934519	-1.425224	2.285994
H	1.884979	-2.699867	3.078712
H	1.263026	-2.942871	1.434291
H	6.671217	-0.770623	-0.574764
H	6.404312	0.740784	0.304607
H	7.263208	0.763900	-1.253591

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	C14	1.769241
S1	N9	1.670937
S1	O3	1.446363
S1	O4	1.441736
O2	C18	1.411753
O2	C15	1.340314
O5	C24	1.400003
O5	C21	1.398443
O6	C22	1.201720
O7	C27	1.423892
O7	C25	1.311862
O8	C28	1.420675
O8	C26	1.312194
N9	C22	1.364663
N9	H31	1.022676
N10	C22	1.399323
N10	C23	1.360617
N10	H38	1.009768
N11	C26	1.325519
N11	C23	1.320860
N12	C23	1.333612
N12	C25	1.320257
N13	C26	1.323263
N13	C25	1.322093
C14	C15	1.400223
C14	C16	1.384594
C15	C17	1.392443
C16	C19	1.384575
C16	H29	1.080475
C17	C20	1.387020
C17	H30	1.080773
C18	C21	1.521654
C18	H33	1.095354
C18	H32	1.091224
C19	C20	1.383696
C19	H34	1.080596
C20	H35	1.082076
C21	H37	1.101107
C21	H36	1.092804
C24	H40	1.097709
C24	H41	1.097144
C24	H39	1.088683
C27	H42	1.091136
C27	H44	1.090330
C27	H43	1.086078
C28	H46	1.090018
C28	H45	1.089797
C28	H47	1.086429

Total SCF energy

	Value	Units
Total Energy	-1781.71698987	Eh
Nuclear Repulsion	3141.15387379	Eh
Electronic Energy	-4922.87086366	Eh
One Electron Energy	-8688.39320810	Eh
Two Electron Energy	3765.52234444	Eh
Potential Energy	-3557.07120566	Eh
Kinetic Energy	1775.35421579	Eh
Virial Ratio	2.00358395
Dispersion correction	-0.029014496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07598	-7.86029	1.21569
y	14.84904	-12.89995	1.94909
z	15.15768	-13.34004	1.81764
μ [Debye]			7.44562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71698987	Eh
Final Single Point Energy	-1781.74600437
Nuclear Repulsion	3141.15387379	Eh
Dispersion correction	-0.029014496	Eh

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