cinosulfuron_CONF196_water

Title:	cinosulfuron_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426728
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_CONF196_water
S	-2.333344	-1.545877	0.463236
O	-1.674944	1.228444	1.092591
O	-2.057119	-1.667949	1.882729
O	-2.926496	-2.672778	-0.229746
O	1.083419	2.148272	0.895811
O	-1.639626	-0.660371	-2.252000
O	5.052435	0.306412	-1.829698
O	3.079266	-1.674036	1.685268
N	-0.840687	-1.215573	-0.206336
N	0.565233	-0.395447	-1.869904
N	1.813698	-1.052847	-0.023750
N	2.799133	-0.005798	-1.889493
N	4.142049	-0.702611	-0.079752
C	-3.320941	-0.124402	0.142278
C	-2.890691	1.145255	0.551665
C	-4.555656	-0.307313	-0.463986
C	-3.741496	2.228992	0.344709
C	-1.194877	2.499655	1.515488
C	-5.392499	0.776556	-0.660209
C	-4.977743	2.035641	-0.251863
C	0.222908	2.353348	1.989953
C	-0.707021	-0.762974	-1.482978
C	1.760272	-0.490180	-1.216030
C	2.433045	2.151832	1.289903
C	3.954231	-0.139887	-1.269588
C	3.037270	-1.122756	0.496624
C	4.969597	0.954171	-3.100666
C	4.340510	-1.796138	2.345807
H	-4.866155	-1.291573	-0.783911
H	-3.452974	3.226410	0.643962
H	-0.017826	-1.243094	0.404262
H	-1.807709	2.877576	2.338413
H	-1.242418	3.222530	0.695519
H	-6.355863	0.637853	-1.129303
H	-5.622780	2.890871	-0.401798
H	0.480842	3.278727	2.521717
H	0.298620	1.535961	2.719589
H	0.615689	-0.009566	-2.804051
H	2.710386	3.084385	1.796015
H	2.671220	1.326167	1.971015
H	3.049986	2.067632	0.396150
H	4.590785	0.280276	-3.867257
H	5.986664	1.244308	-3.346037
H	4.342559	1.843191	-3.053881
H	5.031284	-2.413665	1.774240
H	4.126152	-2.278472	3.294536
H	4.789681	-0.821258	2.529798

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	1.760384
S1	N9	1.668967
S1	O3	1.451262
S1	O4	1.449814
O2	C18	1.423125
O2	C15	1.333252
O5	C21	1.407012
O5	C24	1.405991
O6	C22	1.213126
O7	C27	1.428920
O7	C25	1.311090
O8	C28	1.428971
O8	C26	1.310934
N9	C22	1.361076
N9	H31	1.025031
N10	C22	1.379644
N10	C23	1.365520
N10	H38	1.011969
N11	C26	1.331467
N11	C23	1.319462
N12	C23	1.329440
N12	C25	1.317768
N13	C25	1.329528
N13	C26	1.315016
C14	C15	1.401692
C14	C16	1.387636
C15	C17	1.393264
C16	C19	1.383323
C16	H29	1.080523
C17	C20	1.386214
C17	H30	1.080574
C18	C21	1.502211
C18	H33	1.094147
C18	H32	1.093432
C19	C20	1.387106
C19	H34	1.080443
C20	H35	1.081652
C21	H37	1.098282
C21	H36	1.098011
C24	H39	1.096687
C24	H40	1.096523
C24	H41	1.089266
C27	H44	1.088909
C27	H42	1.088712
C27	H43	1.085731
C28	H47	1.089035
C28	H45	1.088668
C28	H46	1.085671

Solvation input


CPCM Dielectric	-0.05891368Eh
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	-1781.75460222	Eh
Nuclear Repulsion	3096.63170082	Eh
Electronic Energy	-4878.38630305	Eh
One Electron Energy	-8601.51121487	Eh
Two Electron Energy	3723.12491183	Eh
Potential Energy	-3557.05133187	Eh
Kinetic Energy	1775.29672965	Eh
Virial Ratio	2.00363763
Dispersion correction	-0.026416254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.45360	-11.79185	2.66175
y	18.76308	-14.88526	3.87782
z	5.92369	-5.69392	0.22977
μ [Debye]			11.96948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75460222	Eh
Final Single Point Energy	-1781.78101848
CPCM Dielectric	-0.05891368	Eh
Nuclear Repulsion	3096.63170082	Eh
Dispersion correction	-0.026416254	Eh

Report data

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