cinosulfuron_CONF69_water

Title:	cinosulfuron_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426713
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_CONF69_water
S	-2.299342	-1.635416	-0.291192
O	-1.476969	0.612030	1.352740
O	-2.087562	-2.269730	0.996889
O	-2.945131	-2.389204	-1.347373
O	0.944676	2.308200	0.652796
O	-1.388971	-0.102281	-2.657103
O	2.834445	-1.707522	1.703294
O	5.167238	0.628674	-1.349413
N	-0.763358	-1.219250	-0.781610
N	0.782315	-0.028750	-2.045447
N	3.003130	0.318053	-1.696066
N	1.753086	-0.913513	-0.130766
N	4.051859	-0.583880	0.221315
C	-3.156219	-0.112081	-0.095860
C	-2.650932	0.870112	0.768639
C	-4.362064	0.059108	-0.762172
C	-3.397427	2.033030	0.946966
C	-0.856749	1.603268	2.169244
C	-5.095814	1.215143	-0.568102
C	-4.606468	2.190760	0.287855
C	-0.198131	2.710735	1.370467
C	-0.527505	-0.432146	-1.870887
C	1.880119	-0.213407	-1.253731
C	2.096675	2.198894	1.455516
C	2.864682	-1.054054	0.567789
C	4.052482	0.095348	-0.911715
C	1.587365	-2.233240	2.164610
C	6.361039	0.479660	-0.578673
H	-4.730516	-0.706519	-1.429642
H	-3.056500	2.824509	1.598528
H	0.005476	-1.343204	-0.110646
H	-0.125257	1.058375	2.766307
H	-1.573921	2.031014	2.873802
H	-6.036178	1.351987	-1.082107
H	-5.169442	3.100333	0.447778
H	-0.894685	3.130481	0.641198
H	0.044564	3.517161	2.074925
H	0.937179	0.524608	-2.878604
H	2.081266	1.327629	2.119622
H	2.961325	2.118929	0.797938
H	2.241646	3.087343	2.080613
H	1.187436	-2.974424	1.473615
H	0.855707	-1.441335	2.327639
H	1.806077	-2.712666	3.113607
H	6.647077	-0.566607	-0.484978
H	6.253616	0.919244	0.411793
H	7.129365	1.015348	-1.127767

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	1.758676
S1	N9	1.665218
S1	O3	1.451330
S1	O4	1.449399
O2	C18	1.426150
O2	C15	1.336402
O5	C24	1.408336
O5	C21	1.408224
O6	C22	1.212052
O7	C27	1.429825
O7	C25	1.310460
O8	C28	1.428778
O8	C26	1.310991
N9	C22	1.364435
N9	H31	1.027941
N10	C22	1.381603
N10	C23	1.366048
N10	H38	1.012096
N11	C26	1.328888
N11	C23	1.318811
N12	C23	1.329412
N12	C25	1.320370
N13	C25	1.323064
N13	C26	1.321025
C14	C15	1.402632
C14	C16	1.388287
C15	C17	1.393353
C16	C19	1.382921
C16	H29	1.080490
C17	C20	1.386033
C17	H30	1.080372
C18	C21	1.516016
C18	H33	1.092568
C18	H32	1.090171
C19	C20	1.387065
C19	H34	1.080376
C20	H35	1.081591
C21	H37	1.097946
C21	H36	1.092340
C24	H41	1.095949
C24	H39	1.095617
C24	H40	1.089230
C27	H43	1.090420
C27	H42	1.089390
C27	H44	1.085486
C28	H46	1.088943
C28	H45	1.088702
C28	H47	1.085721

Solvation input


CPCM Dielectric	-0.05950643Eh
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	-1781.75184789	Eh
Nuclear Repulsion	3152.11926298	Eh
Electronic Energy	-4933.87111087	Eh
One Electron Energy	-8711.39062046	Eh
Two Electron Energy	3777.51950960	Eh
Potential Energy	-3557.04345210	Eh
Kinetic Energy	1775.29160422	Eh
Virial Ratio	2.00363898
Dispersion correction	-0.029384686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81797	-7.95905	1.85892
y	15.40877	-12.39174	3.01703
z	15.56528	-12.63721	2.92807
μ [Debye]			11.68443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75184789	Eh
Final Single Point Energy	-1781.78123257
CPCM Dielectric	-0.05950643	Eh
Nuclear Repulsion	3152.11926298	Eh
Dispersion correction	-0.029384686	Eh

Report data

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