azimsulfuron_CONF35_octanol

Title:	azimsulfuron_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427293
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_CONF35_octanol
S	-2.109591	1.697501	0.640019
O	-1.957207	1.555384	2.068853
O	-2.763173	2.866106	0.101349
O	-1.222110	1.699234	-2.149109
O	4.999977	-0.887768	-1.585596
O	2.950588	0.405234	2.370183
N	-4.071358	0.263858	-0.672108
N	-0.577306	1.566340	0.024359
N	-4.400804	-0.951383	-1.070197
N	-0.702616	-2.744619	0.102586
N	-0.474721	-1.087487	1.528552
N	0.363163	-2.861569	0.845866
N	0.911666	1.115137	-1.703971
N	0.522289	-1.891694	1.695927
N	2.961837	0.136521	-1.647340
N	1.918235	0.787292	0.365689
C	-2.893331	0.261049	-0.013209
C	-2.439776	-1.049607	0.011766
C	-3.434169	-1.754054	-0.676671
C	-1.221446	-1.615138	0.547961
C	-4.955122	1.365553	-1.005821
C	-0.356190	1.486044	-1.330085
C	1.975926	0.665762	-0.948483
C	1.293405	-3.960269	0.728175
C	3.982689	-0.339128	-0.948013
C	2.948138	0.305117	1.056561
C	4.034761	-0.294316	0.440108
C	4.963206	-0.958056	-3.008450
C	1.897701	1.111982	3.022379
H	-3.474933	-2.812081	-0.882641
H	0.192363	1.303620	0.656896
H	-4.486536	2.032397	-1.724371
H	-5.242060	1.920764	-0.117868
H	-5.842658	0.928375	-1.450394
H	0.786726	-4.895877	0.949861
H	2.097175	-3.801196	1.439229
H	1.695508	-3.991784	-0.281110
H	4.871782	-0.684938	1.000220
H	4.925958	0.032603	-3.461705
H	4.116188	-1.546279	-3.361827
H	5.886919	-1.450381	-3.301287
H	0.930381	0.632047	2.877930
H	1.847801	2.150310	2.691817
H	2.144692	1.091342	4.080671
H	1.036598	1.031076	-2.704680

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	1.761916
S1	N8	1.656544
S1	O2	1.443948
S1	O3	1.443251
O4	C22	1.210813
O5	C28	1.425064
O5	C25	1.319997
O6	C29	1.425982
O6	C26	1.317434
N7	C21	1.451253
N7	C17	1.349779
N7	N9	1.320538
N8	C22	1.374721
N8	H31	1.030299
N9	C19	1.316635
N10	C20	1.320330
N10	N12	1.304618
N11	C20	1.340736
N11	N14	1.291817
N12	C24	1.444418
N12	N14	1.299455
N13	C23	1.380344
N13	C22	1.372888
N13	H45	1.011975
N15	C25	1.325684
N15	C23	1.319287
N16	C26	1.330600
N16	C23	1.321040
C17	C18	1.387139
C18	C20	1.446257
C18	C19	1.399646
C19	H30	1.078660
C21	H32	1.086539
C21	H33	1.085842
C21	H34	1.084661
C24	H37	1.086893
C24	H35	1.086844
C24	H36	1.084872
C25	C27	1.389820
C26	C27	1.385671
C27	H38	1.080238
C28	H40	1.090101
C28	H39	1.090061
C28	H41	1.086914
C29	H43	1.090819
C29	H42	1.089454
C29	H44	1.086928

Solvation input


CPCM Dielectric	-0.04143091Eh
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	-1826.98683465	Eh
Nuclear Repulsion	3291.82628579	Eh
Electronic Energy	-5118.81312044	Eh
One Electron Energy	-9048.67471593	Eh
Two Electron Energy	3929.86159550	Eh
Potential Energy	-3647.57126342	Eh
Kinetic Energy	1820.58442877	Eh
Virial Ratio	2.00351668
Dispersion correction	-0.028130691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99069	-8.16486	2.82582
y	-7.55025	5.05162	-2.49863
z	-3.26473	2.46454	-0.80019
μ [Debye]			9.80117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98683465	Eh
Final Single Point Energy	-1827.01496534
CPCM Dielectric	-0.04143091	Eh
Nuclear Repulsion	3291.82628579	Eh
Dispersion correction	-0.028130691	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License