azimsulfuron_CONF5_water

Title:	azimsulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427242
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_CONF5_water
S	-2.075292	0.738090	-1.333996
O	-2.779051	1.885366	-1.857990
O	-1.958657	-0.461053	-2.135220
O	-1.078991	2.818976	0.458012
O	3.015259	-1.168075	-2.148611
O	5.431123	1.036770	1.144086
N	-3.816379	0.922288	0.811637
N	-0.513428	1.155438	-0.978026
N	-4.192672	0.284722	1.904837
N	-1.556307	-3.061221	1.249653
N	-0.275623	-1.613712	0.202019
N	-0.401604	-3.563230	0.906228
N	1.078693	2.163736	0.382496
N	0.374024	-2.727362	0.282251
N	2.034420	0.497234	-0.925438
N	3.250992	1.611133	0.761969
C	-2.785442	0.289381	0.209244
C	-2.488484	-0.830868	0.969518
C	-3.409373	-0.769765	2.018687
C	-1.457501	-1.828259	0.793955
C	-4.511109	2.142516	0.442040
C	-0.228894	2.094585	-0.019714
C	2.165380	1.379012	0.047786
C	-0.018362	-4.927903	1.190286
C	3.094661	-0.257373	-1.193601
C	4.305410	0.861293	0.472365
C	4.291782	-0.118968	-0.512458
C	1.800981	-1.295542	-2.886390
C	5.480799	2.028360	2.167345
H	-3.515011	-1.447602	2.850224
H	0.229593	0.479341	-1.209580
H	-5.051032	2.018604	-0.491693
H	-3.817018	2.972532	0.362663
H	-5.221874	2.348790	1.234074
H	0.980406	-5.088280	0.800461
H	-0.713296	-5.610445	0.709948
H	-0.023501	-5.092913	2.263727
H	5.156027	-0.727313	-0.734506
H	1.983466	-2.078307	-3.617175
H	1.549284	-0.373493	-3.410166
H	0.971376	-1.596241	-2.247360
H	5.290374	3.025697	1.772676
H	6.491479	1.988607	2.563628
H	4.773889	1.816247	2.968756
H	1.251855	2.846884	1.108227

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	1.757055
S1	N8	1.655389
S1	O3	1.446896
S1	O2	1.444330
O4	C22	1.214755
O5	C28	1.426547
O5	C25	1.322016
O6	C29	1.425755
O6	C26	1.322585
N7	C21	1.451967
N7	C17	1.351399
N7	N9	1.320293
N8	C22	1.371612
N8	H31	1.030924
N9	C19	1.318507
N10	C20	1.318188
N10	N12	1.305103
N11	C20	1.339124
N11	N14	1.291780
N12	C24	1.445647
N12	N14	1.299854
N13	C23	1.381561
N13	C22	1.369795
N13	H45	1.011613
N15	C25	1.328704
N15	C23	1.319791
N16	C26	1.325869
N16	C23	1.320034
C17	C18	1.386059
C18	C20	1.445177
C18	C19	1.397328
C19	H30	1.077996
C21	H32	1.085693
C21	H33	1.084892
C21	H34	1.083999
C24	H37	1.086062
C24	H36	1.086058
C24	H35	1.084076
C25	C27	1.384273
C26	C27	1.389595
C27	H38	1.079958
C28	H40	1.089893
C28	H41	1.089506
C28	H39	1.086310
C29	H44	1.089483
C29	H42	1.089361
C29	H43	1.086322

Solvation input


CPCM Dielectric	-0.04527918Eh
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	-1826.99151298	Eh
Nuclear Repulsion	3226.36956030	Eh
Electronic Energy	-5053.36107329	Eh
One Electron Energy	-8918.43576292	Eh
Two Electron Energy	3865.07468963	Eh
Potential Energy	-3647.57197391	Eh
Kinetic Energy	1820.58046093	Eh
Virial Ratio	2.00352143
Dispersion correction	-0.025998138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60916	-7.20213	2.40703
y	-4.55828	2.65809	-1.90019
z	4.67351	-3.03179	1.64173
μ [Debye]			8.84158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99151298	Eh
Final Single Point Energy	-1827.01751112
CPCM Dielectric	-0.04527918	Eh
Nuclear Repulsion	3226.3695603	Eh
Dispersion correction	-0.025998138	Eh

Report data

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