cinosulfuron_CONF187_octanol

Title:	cinosulfuron_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426798
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF187_octanol
S	-2.076328	-1.329277	0.027432
O	-1.688770	1.378270	1.073959
O	-1.817646	-1.541943	1.438014
O	-2.594544	-2.425719	-0.766282
O	-0.252154	2.063382	3.748009
O	-1.286228	-0.393398	-2.681224
O	3.275812	-1.615927	1.465716
O	5.398991	0.011575	-2.142002
N	-0.589605	-0.866987	-0.574656
N	0.920132	-0.243692	-2.230337
N	3.188232	-0.108060	-2.191663
N	2.035999	-0.903965	-0.302135
N	4.383220	-0.814636	-0.283088
C	-3.111564	0.068578	-0.235948
C	-2.799616	1.308266	0.342200
C	-4.245197	-0.096871	-1.018822
C	-3.655059	2.381248	0.098794
C	-1.261755	2.641368	1.574704
C	-5.095429	0.972425	-1.236493
C	-4.789583	2.204253	-0.677823
C	-0.020960	2.457554	2.421578
C	-0.391573	-0.509822	-1.875562
C	2.085547	-0.424392	-1.542031
C	-0.681465	0.734399	3.924200
C	3.214401	-1.097061	0.265742
C	4.303788	-0.317174	-1.503401
C	2.068213	-2.024480	2.106298
C	6.658016	-0.182666	-1.499000
H	-4.464372	-1.056583	-1.464572
H	-3.450114	3.359409	0.510061
H	0.226865	-0.969550	0.036831
H	-2.049025	3.114212	2.170149
H	-1.023866	3.304446	0.736572
H	-5.980309	0.845089	-1.843969
H	-5.441545	3.050844	-0.848536
H	0.676160	1.776971	1.911021
H	0.470776	3.430986	2.478302
H	1.030668	0.084587	-3.181681
H	-0.047683	0.021959	3.384467
H	-0.608689	0.508003	4.988417
H	-1.716195	0.568932	3.612175
H	2.371506	-2.460934	3.053626
H	1.535676	-2.773487	1.520466
H	1.414772	-1.174900	2.304601
H	7.404647	0.151818	-2.213942
H	6.829066	-1.232637	-1.262915
H	6.738603	0.410599	-0.588570

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	C14	1.759284
S1	N9	1.669301
S1	O3	1.449788
S1	O4	1.449384
O2	C18	1.424256
O2	C15	1.332048
O5	C24	1.407674
O5	C21	1.402940
O6	C22	1.209567
O7	C27	1.426729
O7	C25	1.308790
O8	C28	1.426999
O8	C26	1.309716
N9	C22	1.363503
N9	H31	1.025212
N10	C22	1.384652
N10	C23	1.365507
N10	H38	1.012443
N11	C26	1.327365
N11	C23	1.318333
N12	C23	1.330334
N12	C25	1.322271
N13	C25	1.321785
N13	C26	1.320205
C14	C15	1.402994
C14	C16	1.387584
C15	C17	1.393671
C16	C19	1.383354
C16	H29	1.080638
C17	C20	1.386220
C17	H30	1.080714
C18	C21	1.513458
C18	H33	1.094865
C18	H32	1.094500
C19	C20	1.386742
C19	H34	1.080858
C20	H35	1.082088
C21	H36	1.099926
C21	H37	1.092058
C24	H39	1.095702
C24	H41	1.093346
C24	H40	1.090463
C27	H44	1.089998
C27	H43	1.089865
C27	H42	1.086236
C28	H46	1.089694
C28	H47	1.089652
C28	H45	1.086499

Solvation input


CPCM Dielectric	-0.04633709Eh
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	-1781.75175015	Eh
Nuclear Repulsion	3054.23266343	Eh
Electronic Energy	-4835.98441358	Eh
One Electron Energy	-8514.76869468	Eh
Two Electron Energy	3678.78428110	Eh
Potential Energy	-3557.05449945	Eh
Kinetic Energy	1775.30274930	Eh
Virial Ratio	2.00363262
Dispersion correction	-0.025934491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.78771	-2.38713	1.40058
y	10.94425	-8.69600	2.24825
z	14.96181	-14.44999	0.51183
μ [Debye]			6.85732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75175015	Eh
Final Single Point Energy	-1781.77768464
CPCM Dielectric	-0.04633709	Eh
Nuclear Repulsion	3054.23266343	Eh
Dispersion correction	-0.025934491	Eh

Report data

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