cinosulfuron_CONF107_octanol

Title:	cinosulfuron_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426820
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_CONF107_octanol
S	-2.153466	-1.019635	0.897251
O	-0.670016	1.375670	0.231761
O	-1.716093	-0.593410	2.212036
O	-3.120844	-2.092433	0.788582
O	-1.673557	3.219237	2.206109
O	-1.696189	-1.922310	-1.877813
O	5.009077	-1.169028	-2.411683
O	3.241164	-0.592832	1.674448
N	-0.739412	-1.479830	0.133465
N	0.551668	-1.781229	-1.781378
N	1.895581	-1.174318	0.012539
N	2.775421	-1.495994	-2.146180
N	4.196863	-0.873510	-0.371269
C	-2.746673	0.353923	-0.033552
C	-1.937006	1.484825	-0.186013
C	-4.039404	0.310985	-0.541973
C	-2.464864	2.592668	-0.844029
C	0.043653	2.496771	0.740764
C	-4.551309	1.417846	-1.192300
C	-3.759107	2.552005	-1.333388
C	-0.342959	2.776271	2.170296
C	-0.706251	-1.742568	-1.205904
C	1.778318	-1.469891	-1.268630
C	-2.297089	3.026763	3.449489
C	3.952308	-1.188053	-1.638896
C	3.134892	-0.883256	0.402907
C	4.855100	-1.467771	-3.799288
C	4.529563	-0.273386	2.201163
H	-4.644199	-0.577778	-0.425619
H	-1.871392	3.485076	-0.989512
H	0.144709	-1.238583	0.599057
H	-0.081347	3.380231	0.110250
H	1.095717	2.215535	0.699547
H	-5.557004	1.395254	-1.588900
H	-4.151289	3.421429	-1.844893
H	-0.206993	1.864097	2.765052
H	0.345778	3.531187	2.576747
H	0.543530	-1.996351	-2.770366
H	-3.311521	3.419443	3.377918
H	-2.357612	1.965394	3.715204
H	-1.785071	3.554285	4.263149
H	5.848365	-1.373139	-4.229102
H	4.181726	-0.763626	-4.287008
H	4.490498	-2.483164	-3.951978
H	5.226698	-1.102170	2.082605
H	4.372147	-0.083627	3.259275
H	4.943394	0.618236	1.731151

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	1.762087
S1	N9	1.671735
S1	O3	1.449697
S1	O4	1.448629
O2	C18	1.423122
O2	C15	1.338549
O5	C24	1.404219
O5	C21	1.402852
O6	C22	1.209854
O7	C27	1.427727
O7	C25	1.309321
O8	C28	1.428092
O8	C26	1.308609
N9	C22	1.365299
N9	H31	1.027933
N10	C22	1.383844
N10	C23	1.365471
N10	H38	1.012147
N11	C26	1.331539
N11	C23	1.320041
N12	C23	1.328529
N12	C25	1.318039
N13	C25	1.328767
N13	C26	1.314240
C14	C15	1.399194
C14	C16	1.389780
C15	C17	1.392457
C16	C19	1.382068
C16	H29	1.081302
C17	C20	1.384265
C17	H30	1.081557
C18	C21	1.507034
C18	H32	1.092554
C18	H33	1.089785
C19	C20	1.390614
C19	H34	1.081307
C20	H35	1.082286
C21	H37	1.099754
C21	H36	1.097398
C24	H41	1.096579
C24	H40	1.095797
C24	H39	1.090134
C27	H44	1.089620
C27	H43	1.089552
C27	H42	1.086403
C28	H47	1.089567
C28	H45	1.089466
C28	H46	1.086457

Solvation input


CPCM Dielectric	-0.04667483Eh
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	-1781.75126230	Eh
Nuclear Repulsion	3072.22216812	Eh
Electronic Energy	-4853.97343042	Eh
One Electron Energy	-8552.40374188	Eh
Two Electron Energy	3698.43031145	Eh
Potential Energy	-3557.05851860	Eh
Kinetic Energy	1775.30725630	Eh
Virial Ratio	2.00362980
Dispersion correction	-0.025439769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09086	-3.75056	3.34030
y	18.74855	-16.24358	2.50497
z	5.46811	-6.59717	-1.12907
μ [Debye]			10.99375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7512623	Eh
Final Single Point Energy	-1781.77670207
CPCM Dielectric	-0.04667483	Eh
Nuclear Repulsion	3072.22216812	Eh
Dispersion correction	-0.025439769	Eh

Report data

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