azimsulfuron_CONF13_octanol

Title:	azimsulfuron_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427313
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_CONF13_octanol
S	-1.551735	1.608711	1.190740
O	-1.022784	1.171579	2.462629
O	-2.137231	2.922297	1.065949
O	-1.492051	1.972613	-1.716786
O	3.720064	0.009384	1.197354
O	4.714941	-0.237795	-3.328647
N	-3.947724	0.693416	0.152814
N	-0.287599	1.452617	0.134717
N	-4.624425	-0.412371	-0.094654
N	-1.643258	-3.054671	1.489035
N	-0.211334	-1.422567	1.148083
N	-0.410302	-3.406276	1.730809
N	0.645366	1.300636	-1.985750
N	0.456175	-2.456592	1.538684
N	2.171512	0.652616	-0.355229
N	2.678586	0.541468	-2.655826
C	-2.720203	0.415032	0.643025
C	-2.606936	-0.964973	0.709905
C	-3.840457	-1.419538	0.231327
C	-1.498546	-1.795954	1.122667
C	-4.584963	1.969194	-0.116221
C	-0.449722	1.606268	-1.217270
C	1.886180	0.810240	-1.635195
C	-0.041580	-4.724134	2.192379
C	3.376941	0.172991	-0.065859
C	3.874569	0.057302	-2.353873
C	4.297071	-0.157412	-1.047226
C	2.810225	0.403190	2.222589
C	4.306454	-0.025044	-4.676908
H	-4.169024	-2.439270	0.106037
H	0.573539	0.998173	0.469942
H	-5.532399	1.747007	-0.595518
H	-3.978297	2.570250	-0.785586
H	-4.772062	2.514496	0.804913
H	1.039814	-4.767738	2.266099
H	-0.392230	-5.470077	1.484420
H	-0.483765	-4.907101	3.168347
H	5.276325	-0.548333	-0.812460
H	3.329263	0.219805	3.159766
H	1.897620	-0.191434	2.202231
H	2.562726	1.463315	2.157280
H	5.146867	-0.339098	-5.290492
H	4.091975	1.025574	-4.873539
H	3.432171	-0.623483	-4.933684
H	0.495791	1.406939	-2.980626

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	1.757890
S1	N8	1.654566
S1	O2	1.445190
S1	O3	1.443567
O4	C22	1.212508
O5	C28	1.426183
O5	C25	1.319169
O6	C29	1.424757
O6	C26	1.320413
N7	C21	1.451228
N7	C17	1.350782
N7	N9	1.319822
N8	C22	1.370314
N8	H31	1.029783
N9	C19	1.317291
N10	C20	1.318915
N10	N12	1.304707
N11	C20	1.340514
N11	N14	1.291257
N12	C24	1.444213
N12	N14	1.299844
N13	C23	1.379491
N13	C22	1.372294
N13	H45	1.011658
N15	C25	1.329223
N15	C23	1.320823
N16	C26	1.325129
N16	C23	1.319785
C17	C18	1.386260
C18	C20	1.445486
C18	C19	1.399014
C19	H30	1.078660
C21	H34	1.086668
C21	H33	1.085063
C21	H32	1.084771
C24	H37	1.086977
C24	H36	1.086551
C24	H35	1.084781
C25	C27	1.385239
C26	C27	1.389941
C27	H38	1.080219
C28	H41	1.090590
C28	H40	1.089422
C28	H39	1.086891
C29	H43	1.090167
C29	H44	1.090153
C29	H42	1.086927

Solvation input


CPCM Dielectric	-0.03820417Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99011964	Eh
Nuclear Repulsion	3208.45754253	Eh
Electronic Energy	-5035.44766217	Eh
One Electron Energy	-8882.47683975	Eh
Two Electron Energy	3847.02917758	Eh
Potential Energy	-3647.57902064	Eh
Kinetic Energy	1820.58890100	Eh
Virial Ratio	2.00351602
Dispersion correction	-0.025492141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89799	-6.11220	1.78579
y	-7.16935	4.58157	-2.58777
z	-4.07143	3.23979	-0.83164
μ [Debye]			8.26660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99011964	Eh
Final Single Point Energy	-1827.01561178
CPCM Dielectric	-0.03820417	Eh
Nuclear Repulsion	3208.45754253	Eh
Dispersion correction	-0.025492141	Eh

Report data

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