cinosulfuron_CONF110_gas

Title:	cinosulfuron_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426911
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_CONF110_gas
S	-2.207574	-1.381761	-0.005828
O	-1.484249	1.263937	1.039099
O	-1.921891	-1.600786	1.395200
O	-2.872702	-2.396058	-0.784174
O	-0.013878	1.746270	3.741618
O	-1.372065	-0.480163	-2.750923
O	3.215109	-1.508636	1.482923
O	5.262849	0.295730	-2.082447
N	-0.694173	-1.067231	-0.658470
N	0.827234	-0.349005	-2.270789
N	3.070324	-0.028226	-2.188433
N	1.952770	-0.925657	-0.317110
N	4.281991	-0.613103	-0.247436
C	-3.074590	0.140958	-0.249856
C	-2.612784	1.332037	0.324749
C	-4.221248	0.121909	-1.025512
C	-3.332120	2.501653	0.099941
C	-0.901132	2.445523	1.555069
C	-4.940903	1.287413	-1.228021
C	-4.488645	2.467983	-0.665145
C	0.289537	2.070746	2.420733
C	-0.499791	-0.639417	-1.939425
C	1.986376	-0.440044	-1.559002
C	-0.752479	0.564694	3.932031
C	3.133895	-1.004340	0.276273
C	4.183055	-0.130781	-1.474084
C	2.039473	-2.026285	2.092065
C	6.502083	0.223358	-1.389839
H	-4.540628	-0.805897	-1.477608
H	-3.003350	3.444423	0.513350
H	0.110180	-1.134852	-0.033271
H	-1.618706	3.017303	2.154298
H	-0.568284	3.084042	0.727428
H	-5.836838	1.272434	-1.831861
H	-5.036217	3.387486	-0.824482
H	0.852656	1.270299	1.915245
H	0.948653	2.940539	2.471023
H	0.940751	-0.001295	-3.212221
H	-0.711936	0.332273	4.995330
H	-1.802394	0.659757	3.641504
H	-0.339763	-0.282755	3.375160
H	2.356570	-2.418173	3.053989
H	1.597339	-2.828651	1.500737
H	1.288978	-1.251737	2.252237
H	7.242252	0.623566	-2.076939
H	6.758325	-0.803424	-1.130183
H	6.488204	0.818770	-0.477164

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	1.769164
S1	N9	1.677872
S1	O3	1.446536
S1	O4	1.441186
O2	C18	1.415060
O2	C15	1.337357
O5	C24	1.406382
O5	C21	1.393586
O6	C22	1.201979
O7	C27	1.421666
O7	C25	1.310311
O8	C28	1.421494
O8	C26	1.310714
N9	C22	1.364425
N9	H31	1.020995
N10	C22	1.398262
N10	C23	1.363282
N10	H38	1.009991
N11	C26	1.326266
N11	C23	1.319364
N12	C23	1.333883
N12	C25	1.324141
N13	C26	1.321775
N13	C25	1.321159
C14	C15	1.400752
C14	C16	1.384496
C15	C17	1.391397
C16	C19	1.384671
C16	H29	1.080379
C17	C20	1.387098
C17	H30	1.080654
C18	C21	1.519054
C18	H33	1.097034
C18	H32	1.095865
C19	C20	1.383876
C19	H34	1.080531
C20	H35	1.081993
C21	H36	1.101516
C21	H37	1.092476
C24	H41	1.094810
C24	H40	1.093510
C24	H39	1.089159
C27	H43	1.090386
C27	H44	1.090331
C27	H42	1.086013
C28	H47	1.089809
C28	H46	1.089662
C28	H45	1.086335

Total SCF energy

	Value	Units
Total Energy	-1781.71836157	Eh
Nuclear Repulsion	3075.59770622	Eh
Electronic Energy	-4857.31606779	Eh
One Electron Energy	-8556.87532194	Eh
Two Electron Energy	3699.55925415	Eh
Potential Energy	-3557.07480104	Eh
Kinetic Energy	1775.35643947	Eh
Virial Ratio	2.00358346
Dispersion correction	-0.026779239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96902	-3.80699	1.16203
y	11.06156	-9.52564	1.53593
z	15.32992	-14.92041	0.40951
μ [Debye]			5.00487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71836157	Eh
Final Single Point Energy	-1781.74514081
Nuclear Repulsion	3075.59770622	Eh
Dispersion correction	-0.026779239	Eh

Report data

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