cinosulfuron_CONF38_gas

Title:	cinosulfuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426849
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_CONF38_gas
S	-2.183822	-1.499588	-0.212994
O	-0.993739	0.973679	0.804290
O	-1.891604	-1.850109	1.161159
O	-2.997049	-2.360553	-1.032693
O	-0.228560	1.288706	3.675207
O	-1.306324	-0.580588	-2.948337
O	3.018014	-1.146876	1.608053
O	5.262782	0.395517	-1.963025
N	-0.664356	-1.332164	-0.893024
N	0.884012	-0.485015	-2.409503
N	3.100153	-0.042030	-2.196909
N	1.890761	-0.850352	-0.343798
N	4.183019	-0.383901	-0.124557
C	-2.871061	0.131660	-0.290284
C	-2.206484	1.219155	0.292063
C	-4.099559	0.293620	-0.907511
C	-2.823120	2.466082	0.263703
C	-0.202490	2.011674	1.349421
C	-4.704325	1.539312	-0.932405
C	-4.062198	2.613888	-0.342573
C	-0.523901	2.333808	2.798452
C	-0.451914	-0.792571	-2.131077
C	1.993629	-0.464037	-1.615681
C	-1.296135	0.413695	3.959446
C	3.017129	-0.788752	0.349673
C	4.158280	-0.026728	-1.396651
C	1.798973	-1.581736	2.205115
C	6.445994	0.450142	-1.177456
H	-4.575010	-0.557067	-1.374503
H	-2.352882	3.332951	0.705738
H	0.122462	-1.336002	-0.238540
H	-0.261634	2.919070	0.737644
H	0.823524	1.647001	1.282742
H	-5.663528	1.666508	-1.413329
H	-4.524178	3.592224	-0.353612
H	0.105499	3.186026	3.077444
H	-1.566900	2.665173	2.901958
H	1.036124	-0.148096	-3.349365
H	-0.981455	-0.216239	4.790808
H	-2.193138	0.961187	4.273844
H	-1.562320	-0.231698	3.120145
H	2.058045	-1.856773	3.223095
H	1.382502	-2.448060	1.691201
H	1.054672	-0.786572	2.230005
H	7.219608	0.821913	-1.843391
H	6.725614	-0.533806	-0.801880
H	6.334932	1.125677	-0.329520

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	1.771790
S1	N9	1.673095
S1	O3	1.447948
S1	O4	1.440314
O2	C18	1.414453
O2	C15	1.339173
O5	C24	1.409309
O5	C21	1.395766
O6	C22	1.201194
O7	C27	1.425359
O7	C25	1.308348
O8	C28	1.421300
O8	C26	1.311105
N9	C22	1.367138
N9	H31	1.023448
N10	C22	1.398860
N10	C23	1.364494
N10	H38	1.009947
N11	C26	1.326755
N11	C23	1.319209
N12	C23	1.333232
N12	C25	1.324161
N13	C25	1.322157
N13	C26	1.321517
C14	C15	1.401227
C14	C16	1.384344
C15	C17	1.391356
C16	C19	1.384959
C16	H29	1.080650
C17	C20	1.387347
C17	H30	1.080732
C18	C21	1.518804
C18	H32	1.095964
C18	H33	1.090934
C19	C20	1.383814
C19	H34	1.080526
C20	H35	1.081984
C21	H37	1.099256
C21	H36	1.095562
C24	H40	1.096908
C24	H41	1.091702
C24	H39	1.089497
C27	H43	1.089988
C27	H44	1.089444
C27	H42	1.085839
C28	H47	1.089806
C28	H46	1.089678
C28	H45	1.086352

Total SCF energy

	Value	Units
Total Energy	-1781.71844277	Eh
Nuclear Repulsion	3109.38304626	Eh
Electronic Energy	-4891.10148903	Eh
One Electron Energy	-8624.49865758	Eh
Two Electron Energy	3733.39716856	Eh
Potential Energy	-3557.07348514	Eh
Kinetic Energy	1775.35504237	Eh
Virial Ratio	2.00358430
Dispersion correction	-0.028191889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74020	-1.73765	1.00255
y	13.44980	-11.42232	2.02748
z	18.14177	-17.22705	0.91471
μ [Debye]			6.20140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71844277	Eh
Final Single Point Energy	-1781.74663465
Nuclear Repulsion	3109.38304626	Eh
Dispersion correction	-0.028191889	Eh

Report data

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