cinosulfuron_CONF323_water

Title:	cinosulfuron_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426718
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_CONF323_water
S	-2.447236	-1.442179	0.800987
O	-1.460975	1.282646	0.915053
O	-2.097960	-1.282468	2.199768
O	-3.209613	-2.607486	0.399553
O	1.373727	3.337980	1.615581
O	-1.844674	-1.570028	-2.073971
O	4.828410	-0.392104	-2.182469
O	2.906928	-0.744431	1.861052
N	-0.973292	-1.457190	0.017406
N	0.380869	-1.276133	-1.869171
N	1.648726	-1.047273	0.062890
N	2.598230	-0.834336	-2.081801
N	3.941708	-0.564920	-0.160676
C	-3.266769	-0.005813	0.200423
C	-2.676079	1.255285	0.366491
C	-4.515217	-0.144399	-0.388890
C	-3.376482	2.378121	-0.063404
C	-0.755738	2.513336	1.013362
C	-5.202441	0.979772	-0.811472
C	-4.627790	2.231107	-0.642417
C	0.650999	2.145932	1.435695
C	-0.885003	-1.445172	-1.343851
C	1.580005	-1.045811	-1.255448
C	2.722883	3.091365	1.938316
C	3.746774	-0.607470	-1.476086
C	2.859660	-0.780765	0.552723
C	4.741474	-0.390393	-3.609083
C	4.154566	-0.474051	2.503210
H	-4.952628	-1.123765	-0.518767
H	-2.960571	3.369310	0.051048
H	-0.126467	-1.269705	0.566999
H	-1.232137	3.166664	1.749686
H	-0.737630	3.026692	0.048122
H	-6.175636	0.877504	-1.269381
H	-5.157775	3.115824	-0.968297
H	0.627265	1.553613	2.359473
H	1.108964	1.527120	0.654485
H	0.407040	-1.270344	-2.880740
H	2.823267	2.518705	2.867033
H	3.239663	2.549746	1.137823
H	3.218255	4.051479	2.072548
H	5.749272	-0.191272	-3.960506
H	4.073816	0.392620	-3.964757
H	4.410021	-1.355107	-3.989312
H	3.939683	-0.475195	3.567303
H	4.553523	0.497517	2.215420
H	4.889149	-1.246434	2.281199

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	1.759392
S1	N9	1.669352
S1	O3	1.450548
S1	O4	1.449244
O2	C18	1.421837
O2	C15	1.333472
O5	C24	1.408971
O5	C21	1.405586
O6	C22	1.212284
O7	C27	1.429261
O7	C25	1.309693
O8	C28	1.429011
O8	C26	1.309687
N9	C22	1.364170
N9	H31	1.026799
N10	C22	1.380930
N10	C23	1.366613
N10	H38	1.011924
N11	C26	1.333163
N11	C23	1.320129
N12	C23	1.328293
N12	C25	1.318147
N13	C25	1.330456
N13	C26	1.313908
C14	C15	1.402448
C14	C16	1.387486
C15	C17	1.391451
C16	C19	1.383695
C16	H29	1.080442
C17	C20	1.386593
C17	H30	1.080989
C18	C21	1.514021
C18	H32	1.093603
C18	H33	1.093412
C19	C20	1.387315
C19	H34	1.080392
C20	H35	1.081576
C21	H36	1.097621
C21	H37	1.096790
C24	H40	1.095994
C24	H39	1.095688
C24	H41	1.088683
C27	H43	1.088752
C27	H44	1.088627
C27	H42	1.085727
C28	H46	1.089006
C28	H47	1.088796
C28	H45	1.085574

Solvation input


CPCM Dielectric	-0.05873511Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75328010	Eh
Nuclear Repulsion	3069.21301640	Eh
Electronic Energy	-4850.96629650	Eh
One Electron Energy	-8545.28326395	Eh
Two Electron Energy	3694.31696745	Eh
Potential Energy	-3557.03953805	Eh
Kinetic Energy	1775.28625795	Eh
Virial Ratio	2.00364281
Dispersion correction	-0.026071748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91941	-13.73990	3.17951
y	19.08771	-16.24210	2.84562
z	2.06236	-3.48372	-1.42136
μ [Debye]			11.43161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7532801	Eh
Final Single Point Energy	-1781.77935185
CPCM Dielectric	-0.05873511	Eh
Nuclear Repulsion	3069.2130164	Eh
Dispersion correction	-0.026071748	Eh

Report data

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