cinosulfuron_CONF396_water

Title:	cinosulfuron_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426716
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_CONF396_water
S	-2.200207	-0.334130	-1.885925
O	-1.357186	1.753057	-0.076356
O	-2.958774	-1.412622	-2.485247
O	-1.660966	0.701675	-2.744039
O	1.441656	3.882959	0.736863
O	-2.021155	-2.465333	0.128339
O	4.523445	-2.317575	1.880555
O	3.210524	0.625898	-1.244349
N	-0.855435	-0.972404	-1.121643
N	0.184253	-2.251167	0.529497
N	1.706321	-0.772441	-0.413172
N	2.339361	-2.326703	1.239532
N	3.934250	-0.836586	0.343976
C	-3.152163	0.357790	-0.576534
C	-2.598990	1.370211	0.220702
C	-4.438517	-0.112609	-0.356059
C	-3.363147	1.886962	1.262264
C	-0.689613	2.713990	0.730585
C	-5.198172	0.426564	0.667262
C	-4.651305	1.417147	1.470396
C	0.608164	3.023316	-0.001638
C	-0.973426	-1.921941	-0.147745
C	1.452889	-1.753233	0.432988
C	2.184458	3.233813	1.745915
C	3.556202	-1.829498	1.144506
C	2.971442	-0.353611	-0.407821
C	4.246372	-3.403445	2.767008
C	4.526100	1.179417	-1.308246
H	-4.847046	-0.897216	-0.976552
H	-2.967933	2.654529	1.912659
H	0.041267	-0.484958	-1.225897
H	-0.510772	2.301391	1.728142
H	-1.288373	3.622474	0.835095
H	-6.202824	0.068728	0.840719
H	-5.233326	1.835694	2.280355
H	1.124764	2.087880	-0.247686
H	0.378737	3.526225	-0.943083
H	0.061212	-2.984011	1.216635
H	1.563271	2.866775	2.568518
H	2.755830	2.385733	1.349254
H	2.891293	3.955490	2.153074
H	3.876392	-4.273487	2.227179
H	3.529470	-3.116713	3.534663
H	5.196108	-3.646395	3.233803
H	5.251624	0.440596	-1.644772
H	4.838802	1.583353	-0.346405
H	4.467255	1.984248	-2.034383

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	1.760534
S1	N9	1.673300
S1	O4	1.449149
S1	O3	1.448363
O2	C18	1.421337
O2	C15	1.333001
O5	C24	1.411145
O5	C21	1.406797
O6	C22	1.212119
O7	C27	1.428874
O7	C25	1.309789
O8	C28	1.428708
O8	C26	1.310106
N9	C22	1.365291
N9	H31	1.025937
N10	C22	1.381038
N10	C23	1.366268
N10	H38	1.012106
N11	C26	1.332658
N11	C23	1.319912
N12	C23	1.328613
N12	C25	1.317932
N13	C25	1.330279
N13	C26	1.313569
C14	C15	1.402349
C14	C16	1.387296
C15	C17	1.391337
C16	C19	1.383824
C16	H29	1.080516
C17	C20	1.386866
C17	H30	1.080910
C18	C21	1.521860
C18	H32	1.094231
C18	H33	1.093059
C19	C20	1.387567
C19	H34	1.080490
C20	H35	1.081649
C21	H36	1.096565
C21	H37	1.091729
C24	H40	1.096834
C24	H39	1.094196
C24	H41	1.089134
C27	H43	1.088787
C27	H42	1.088703
C27	H44	1.085781
C28	H46	1.089075
C28	H45	1.088803
C28	H47	1.085583

Solvation input


CPCM Dielectric	-0.05942293Eh
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	-1781.75082173	Eh
Nuclear Repulsion	3060.21837941	Eh
Electronic Energy	-4841.96920114	Eh
One Electron Energy	-8527.26431661	Eh
Two Electron Energy	3685.29511547	Eh
Potential Energy	-3557.03049933	Eh
Kinetic Energy	1775.27967760	Eh
Virial Ratio	2.00364514
Dispersion correction	-0.025465741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14938	-11.70587	2.44351
y	13.45675	-12.87904	0.57771
z	15.65450	-11.69214	3.96236
μ [Debye]			11.92339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75082173	Eh
Final Single Point Energy	-1781.77628747
CPCM Dielectric	-0.05942293	Eh
Nuclear Repulsion	3060.21837941	Eh
Dispersion correction	-0.025465741	Eh

Report data

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