cinosulfuron_CONF582_octanol

Title:	cinosulfuron_CONF582_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426753
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_CONF582_octanol
S	-2.382382	-1.270847	0.992033
O	-1.585559	1.508049	0.860004
O	-1.999099	-0.923915	2.344898
O	-3.093167	-2.509136	0.753283
O	1.004017	3.820589	1.847506
O	-1.841720	-1.824309	-1.856937
O	4.912851	-1.356497	-2.151835
O	2.986089	-0.288658	1.760405
N	-0.936515	-1.297909	0.156949
N	0.393556	-1.564961	-1.735616
N	1.686765	-0.907536	0.076333
N	2.647386	-1.463136	-1.999122
N	4.022471	-0.825792	-0.193067
C	-3.289732	0.042577	0.250064
C	-2.785149	1.350033	0.301698
C	-4.513245	-0.234831	-0.340669
C	-3.549998	2.378067	-0.241531
C	-1.005130	2.800680	0.943319
C	-5.265141	0.795816	-0.877765
C	-4.778148	2.093141	-0.819821
C	0.353507	2.602614	1.601275
C	-0.871956	-1.578682	-1.176503
C	1.612514	-1.297969	-1.182653
C	1.549837	4.434489	0.703126
C	3.818543	-1.217029	-1.446743
C	2.924350	-0.683952	0.514915
C	4.809773	-1.782159	-3.510782
C	4.266352	-0.032274	2.337804
H	-4.880306	-1.250697	-0.380889
H	-3.201524	3.401449	-0.220377
H	-0.079538	-1.019311	0.648991
H	-1.626850	3.465946	1.550897
H	-0.907408	3.233966	-0.057152
H	-6.220352	0.585471	-1.337712
H	-5.359063	2.905843	-1.235599
H	0.214319	2.115251	2.568954
H	0.969363	1.936419	0.981761
H	0.412883	-1.822099	-2.714376
H	2.196405	3.751245	0.139344
H	0.789080	4.823903	0.018356
H	2.156499	5.275695	1.038196
H	5.831107	-1.834356	-3.877446
H	4.246203	-1.069161	-4.111651
H	4.348155	-2.766039	-3.587078
H	4.787502	0.769410	1.815601
H	4.888507	-0.926510	2.341418
H	4.067848	0.273694	3.361039

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	1.760365
S1	N9	1.669919
S1	O3	1.448279
S1	O4	1.447611
O2	C18	1.419413
O2	C15	1.332550
O5	C24	1.408687
O5	C21	1.402589
O6	C22	1.209862
O7	C27	1.427778
O7	C25	1.309243
O8	C28	1.427654
O8	C26	1.308172
N9	C22	1.364220
N9	H31	1.026709
N10	C22	1.383588
N10	C23	1.364885
N10	H38	1.012158
N11	C26	1.331901
N11	C23	1.320226
N12	C23	1.328481
N12	C25	1.318067
N13	C25	1.329043
N13	C26	1.314240
C14	C15	1.402395
C14	C16	1.386688
C15	C17	1.391742
C16	C19	1.384216
C16	H29	1.080896
C17	C20	1.387067
C17	H30	1.081292
C18	C21	1.522508
C18	H32	1.094653
C18	H33	1.094636
C19	C20	1.386929
C19	H34	1.080844
C20	H35	1.082043
C21	H37	1.098586
C21	H36	1.092382
C24	H39	1.096687
C24	H40	1.095128
C24	H41	1.089926
C27	H43	1.089505
C27	H44	1.089464
C27	H42	1.086412
C28	H45	1.089491
C28	H46	1.089380
C28	H47	1.086292

Solvation input


CPCM Dielectric	-0.04883015Eh
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	-1781.75359082	Eh
Nuclear Repulsion	3026.19886204	Eh
Electronic Energy	-4807.95245287	Eh
One Electron Energy	-8459.39717718	Eh
Two Electron Energy	3651.44472432	Eh
Potential Energy	-3557.05017731	Eh
Kinetic Energy	1775.29658648	Eh
Virial Ratio	2.00363714
Dispersion correction	-0.023865110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21939	-10.67456	2.54482
y	21.02666	-18.44384	2.58282
z	-2.80109	0.47705	-2.32404
μ [Debye]			10.94692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75359082	Eh
Final Single Point Energy	-1781.77745593
CPCM Dielectric	-0.04883015	Eh
Nuclear Repulsion	3026.19886204	Eh
Dispersion correction	-0.023865110	Eh

Report data

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