imazosulfuron_CONF199_octanol

Title:	imazosulfuron_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427210
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF199_octanol
Cl	3.540168	-0.209486	3.035115
S	1.238876	1.397308	0.869226
O	1.273910	1.685117	2.281119
O	1.167228	2.472988	-0.102096
O	0.364366	-1.214755	1.944879
O	-3.450572	2.024439	-1.840137
O	-5.995283	-1.576306	-0.388461
N	2.948324	-0.004220	-0.764412
N	4.355843	-0.994492	0.663822
N	-0.089264	0.468921	0.490644
N	-1.648449	-1.198288	0.917913
N	-2.524176	0.431611	-0.490590
N	-3.815336	-1.393065	0.259339
C	2.586606	0.384535	0.512280
C	4.033745	-0.839621	-0.617192
C	3.481220	-0.267833	1.342453
C	2.427452	0.297825	-1.986614
C	4.634770	-1.391988	-1.757192
C	2.998808	-0.240659	-3.094731
C	4.117786	-1.093238	-2.984569
C	-0.401608	-0.677266	1.177900
C	-2.702720	-0.687019	0.192006
C	-3.574111	0.901626	-1.157644
C	-4.851194	-0.918921	-0.417906
C	-4.797984	0.254524	-1.162199
C	-2.204862	2.716087	-1.815837
C	-6.080456	-2.774741	0.378284
H	1.582497	0.965084	-2.030193
H	5.490179	-2.039726	-1.629250
H	-0.819991	0.874507	-0.112495
H	2.582857	0.001992	-4.061227
H	4.563707	-1.508134	-3.877632
H	-1.851195	-2.055910	1.414823
H	-5.652149	0.636640	-1.702002
H	-2.354353	3.611526	-2.413241
H	-1.406135	2.124292	-2.265030
H	-1.926045	3.012889	-0.804051
H	-7.100344	-3.129470	0.254671
H	-5.890263	-2.591850	1.436009
H	-5.389470	-3.535863	0.015780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.694693
S2	C14	1.723222
S2	N10	1.664086
S2	O4	1.451099
S2	O3	1.441355
O5	C21	1.209904
O6	C26	1.425048
O6	C23	1.319760
O7	C27	1.425271
O7	C24	1.319834
N8	C14	1.382719
N8	C15	1.377573
N8	C17	1.362467
N9	C15	1.329936
N9	C16	1.324212
N10	C21	1.372452
N10	H30	1.030650
N11	C22	1.378341
N11	C21	1.376107
N11	H33	1.011702
N12	C23	1.329751
N12	C22	1.322554
N13	C24	1.325321
N13	C22	1.319450
C14	C16	1.383873
C15	C18	1.402120
C17	C19	1.358063
C17	H28	1.077535
C18	C20	1.364910
C18	H29	1.080582
C19	C20	1.411077
C19	H31	1.079819
C20	H32	1.080993
C23	C25	1.384423
C24	C25	1.390603
C25	H34	1.080277
C26	H36	1.090853
C26	H37	1.090661
C26	H35	1.086761
C27	H39	1.090140
C27	H40	1.090036
C27	H38	1.086869

Solvation input


CPCM Dielectric	-0.04092807Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52711203	Eh
Nuclear Repulsion	2927.13899997	Eh
Electronic Energy	-5031.66611201	Eh
One Electron Energy	-8708.25757336	Eh
Two Electron Energy	3676.59146135	Eh
Potential Energy	-4202.59102755	Eh
Kinetic Energy	2098.06391551	Eh
Virial Ratio	2.00308055
Dispersion correction	-0.021425268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.62187	20.36077	-2.26111
y	-3.08582	2.00897	-1.07685
z	-19.60932	15.68603	-3.92329
μ [Debye]			11.83081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52711203	Eh
Final Single Point Energy	-2104.5485373
CPCM Dielectric	-0.04092807	Eh
Nuclear Repulsion	2927.13899997	Eh
Dispersion correction	-0.021425268	Eh

Report data

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