azimsulfuron_CONF18_water

Title:	azimsulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427269
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF18_water
S	-1.974956	0.778686	-1.265884
O	-2.603607	1.982611	-1.759878
O	-1.854655	-0.370607	-2.136292
O	-1.013437	2.728107	0.691801
O	5.615869	1.292264	1.034728
O	3.136326	-1.060105	-2.105734
N	-3.809964	0.931918	0.798417
N	-0.428052	1.112412	-0.789162
N	-4.290756	0.245068	1.818433
N	-1.877000	-3.234050	1.046291
N	-0.451799	-1.833642	0.127577
N	-0.757989	-3.807791	0.697991
N	1.157532	2.126200	0.573054
N	0.100319	-3.000783	0.148072
N	3.382023	1.719232	0.803888
N	2.127003	0.513919	-0.789963
C	-2.796694	0.268038	0.199057
C	-2.622039	-0.924604	0.883986
C	-3.592835	-0.871425	1.887948
C	-1.664808	-1.986873	0.674883
C	-4.403536	2.219991	0.484977
C	-0.153598	2.035021	0.186175
C	2.267576	1.412560	0.167314
C	-0.498290	-5.218713	0.878466
C	4.462599	1.043796	0.437715
C	3.219831	-0.152486	-1.148304
C	4.450077	0.072322	-0.555892
C	5.664615	2.277128	2.065055
C	1.878583	-1.278689	-2.743934
H	-3.792886	-1.597658	2.659261
H	0.324601	0.463862	-1.064121
H	-4.941413	2.183100	-0.458203
H	-3.646854	2.996169	0.450708
H	-5.104474	2.442853	1.281811
H	0.509316	-5.422790	0.534739
H	-1.207829	-5.799656	0.296038
H	-0.586066	-5.476609	1.929633
H	5.338170	-0.468934	-0.847104
H	5.014279	2.019738	2.900228
H	5.397913	3.264928	1.690862
H	6.695564	2.291416	2.407091
H	1.134415	-1.656746	-2.044035
H	2.062985	-2.031917	-3.504700
H	1.507964	-0.373583	-3.225293
H	1.325981	2.803335	1.305435

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	C17	1.755582
S1	N8	1.652740
S1	O3	1.446706
S1	O2	1.445222
O4	C22	1.214639
O5	C28	1.426151
O5	C25	1.322192
O6	C29	1.427234
O6	C26	1.321899
N7	C21	1.452482
N7	C17	1.351549
N7	N9	1.320362
N8	C22	1.370334
N8	H31	1.030876
N9	C19	1.318515
N10	C20	1.318491
N10	N12	1.304867
N11	C20	1.339558
N11	N14	1.291306
N12	C24	1.445931
N12	N14	1.300141
N13	C23	1.380617
N13	C22	1.370055
N13	H45	1.011567
N15	C25	1.325874
N15	C23	1.319570
N16	C26	1.329202
N16	C23	1.320491
C17	C18	1.386372
C18	C20	1.445140
C18	C19	1.397574
C19	H30	1.078127
C21	H32	1.086398
C21	H33	1.084525
C21	H34	1.084401
C24	H36	1.086353
C24	H37	1.085895
C24	H35	1.084004
C25	C27	1.389667
C26	C27	1.383834
C27	H38	1.080033
C28	H40	1.089449
C28	H39	1.089358
C28	H41	1.086300
C29	H44	1.090083
C29	H42	1.089299
C29	H43	1.086334

Solvation input


CPCM Dielectric	-0.04510331Eh
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	-1826.99251225	Eh
Nuclear Repulsion	3199.21847824	Eh
Electronic Energy	-5026.21099048	Eh
One Electron Energy	-8864.12738138	Eh
Two Electron Energy	3837.91639089	Eh
Potential Energy	-3647.56415429	Eh
Kinetic Energy	1820.57164205	Eh
Virial Ratio	2.00352684
Dispersion correction	-0.025321116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27789	-7.01883	2.25906
y	-4.33420	2.43016	-1.90404
z	4.09616	-2.60201	1.49415
μ [Debye]			8.41532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99251225	Eh
Final Single Point Energy	-1827.01783336
CPCM Dielectric	-0.04510331	Eh
Nuclear Repulsion	3199.21847824	Eh
Dispersion correction	-0.025321116	Eh

Report data

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