azimsulfuron_CONF25_octanol

Title:	azimsulfuron_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427303
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_CONF25_octanol
S	-2.006981	0.849292	-1.298570
O	-2.622918	2.084632	-1.721049
O	-1.898885	-0.254437	-2.224801
O	-1.021438	2.698927	0.745697
O	5.574554	1.147733	1.083260
O	3.096901	-1.044058	-2.172590
N	-3.836510	0.919733	0.773578
N	-0.455678	1.135581	-0.798630
N	-4.293488	0.213405	1.790422
N	-1.738933	-3.152301	1.160868
N	-0.505752	-1.841141	-0.101234
N	-0.652867	-3.736826	0.735889
N	1.140497	2.067571	0.608042
N	0.095002	-2.981112	-0.011502
N	3.354190	1.614488	0.840989
N	2.095704	0.488092	-0.805268
C	-2.821255	0.280569	0.151840
C	-2.612380	-0.912930	0.825949
C	-3.572889	-0.887715	1.843288
C	-1.631965	-1.954428	0.617629
C	-4.456097	2.200974	0.489247
C	-0.172500	2.016324	0.212553
C	2.239737	1.349828	0.185304
C	-0.274709	-5.082017	1.105870
C	4.427941	0.935477	0.463869
C	3.182083	-0.180713	-1.178871
C	4.409943	-0.001177	-0.563082
C	5.621068	2.108748	2.133962
C	1.854118	-1.195682	-2.855968
H	-3.751483	-1.628249	2.606987
H	0.284891	0.487942	-1.102200
H	-3.714153	2.992390	0.468310
H	-5.157587	2.390315	1.294512
H	-4.996759	2.174081	-0.452871
H	-1.172368	-5.639796	1.351346
H	0.389602	-5.057279	1.966337
H	0.229364	-5.551076	0.267425
H	5.292436	-0.545756	-0.865603
H	4.953637	1.844838	2.954526
H	5.372719	3.108641	1.777403
H	6.647422	2.101801	2.491771
H	2.041239	-1.919892	-3.644660
H	1.526039	-0.258783	-3.307866
H	1.075344	-1.581189	-2.198695
H	1.319945	2.713788	1.365627

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	1.654824
S1	O3	1.444924
S1	O2	1.443583
O4	C22	1.212801
O5	C28	1.424671
O5	C25	1.320386
O6	C29	1.426361
O6	C26	1.319128
N7	C21	1.451313
N7	C17	1.351233
N7	N9	1.319735
N8	C22	1.370543
N8	H31	1.029579
N9	C19	1.317013
N10	C20	1.319640
N10	N12	1.304537
N11	C20	1.340878
N11	N14	1.291701
N12	C24	1.445485
N12	N14	1.299617
N13	C23	1.379199
N13	C22	1.372224
N13	H45	1.011797
N15	C25	1.325223
N15	C23	1.319838
N16	C26	1.329323
N16	C23	1.320821
C17	C18	1.386539
C18	C20	1.445451
C18	C19	1.399354
C19	H30	1.078667
C21	H34	1.086566
C21	H32	1.085015
C21	H33	1.084615
C24	H36	1.087347
C24	H35	1.084974
C24	H37	1.084941
C25	C27	1.390062
C26	C27	1.385305
C27	H38	1.080222
C28	H40	1.090228
C28	H39	1.090155
C28	H41	1.086958
C29	H43	1.090700
C29	H44	1.089547
C29	H42	1.086982

Solvation input


CPCM Dielectric	-0.03826907Eh
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	-1826.98941127	Eh
Nuclear Repulsion	3204.80819546	Eh
Electronic Energy	-5031.79760673	Eh
One Electron Energy	-8875.16445973	Eh
Two Electron Energy	3843.36685300	Eh
Potential Energy	-3647.57203777	Eh
Kinetic Energy	1820.58262651	Eh
Virial Ratio	2.00351908
Dispersion correction	-0.025359393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66112	-7.41318	2.24795
y	-4.33983	2.49695	-1.84289
z	4.85079	-3.26497	1.58582
μ [Debye]			8.41651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98941127	Eh
Final Single Point Energy	-1827.01477066
CPCM Dielectric	-0.03826907	Eh
Nuclear Repulsion	3204.80819546	Eh
Dispersion correction	-0.025359393	Eh

Report data

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