cinosulfuron_CONF264_octanol

Title:	cinosulfuron_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426782
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_CONF264_octanol
S	-2.217222	-1.552654	-0.279600
O	-1.035574	0.909760	0.727812
O	-1.928765	-1.948320	1.085004
O	-3.014259	-2.420211	-1.120357
O	-0.037759	1.048192	3.413931
O	-1.376206	-0.675560	-3.013878
O	2.923986	-1.172503	1.541409
O	5.153624	0.525873	-1.969594
N	-0.704728	-1.368283	-0.955081
N	0.811993	-0.498028	-2.482710
N	3.016885	0.008228	-2.236595
N	1.815176	-0.875707	-0.420268
N	4.081969	-0.327236	-0.155447
C	-2.941989	0.055475	-0.302783
C	-2.273093	1.140301	0.285352
C	-4.212790	0.196572	-0.842109
C	-2.927137	2.369113	0.330906
C	-0.232474	1.965220	1.240646
C	-4.849600	1.424000	-0.791489
C	-4.201439	2.497753	-0.200385
C	-0.445969	2.193196	2.715614
C	-0.499804	-0.843011	-2.198055
C	1.917305	-0.459156	-1.679658
C	-0.214681	1.163040	4.802545
C	2.926062	-0.788196	0.291643
C	4.063713	0.051404	-1.420186
C	1.725734	-1.719474	2.100397
C	6.335958	0.632055	-1.176423
H	-4.705240	-0.649523	-1.300592
H	-2.462494	3.236383	0.778152
H	0.093034	-1.364592	-0.306577
H	-0.388027	2.892687	0.685013
H	0.798014	1.657600	1.060312
H	-5.840695	1.537542	-1.207405
H	-4.690005	3.461897	-0.149480
H	0.146245	3.073964	3.003755
H	-1.496489	2.436842	2.930638
H	0.956840	-0.150351	-3.422455
H	-1.269154	1.287895	5.077152
H	0.151362	0.245640	5.263342
H	0.346238	2.006056	5.224383
H	1.440996	-2.641301	1.593561
H	0.903529	-1.006023	2.075034
H	1.966200	-1.943609	3.135813
H	7.091875	1.049857	-1.835444
H	6.666650	-0.342211	-0.818105
H	6.188627	1.298796	-0.327357

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	1.764059
S1	N9	1.666705
S1	O3	1.449794
S1	O4	1.447341
O2	C18	1.421958
O2	C15	1.334306
O5	C24	1.404543
O5	C21	1.401897
O6	C22	1.209003
O7	C27	1.430892
O7	C25	1.307521
O8	C28	1.427693
O8	C26	1.309533
N9	C22	1.364877
N9	H31	1.028103
N10	C22	1.385948
N10	C23	1.366791
N10	H38	1.012413
N11	C26	1.328246
N11	C23	1.318220
N12	C23	1.330417
N12	C25	1.322325
N13	C25	1.322307
N13	C26	1.320328
C14	C15	1.403628
C14	C16	1.387702
C15	C17	1.392777
C16	C19	1.383716
C16	H29	1.081014
C17	C20	1.386602
C17	H30	1.080777
C18	C21	1.507675
C18	H32	1.092300
C18	H33	1.090438
C19	C20	1.386529
C19	H34	1.080809
C20	H35	1.082064
C21	H36	1.099770
C21	H37	1.099632
C24	H41	1.096929
C24	H39	1.096773
C24	H40	1.089928
C27	H42	1.089827
C27	H43	1.088888
C27	H44	1.086346
C28	H47	1.089570
C28	H46	1.089469
C28	H45	1.086406

Solvation input


CPCM Dielectric	-0.04868656Eh
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	-1781.75300953	Eh
Nuclear Repulsion	3095.63381815	Eh
Electronic Energy	-4877.38682768	Eh
One Electron Energy	-8598.26609414	Eh
Two Electron Energy	3720.87926646	Eh
Potential Energy	-3557.05459261	Eh
Kinetic Energy	1775.30158308	Eh
Virial Ratio	2.00363399
Dispersion correction	-0.026666977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.56343	-3.71552	1.84791
y	15.82517	-12.29833	3.52684
z	21.25887	-19.31818	1.94069
μ [Debye]			11.25866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75300953	Eh
Final Single Point Energy	-1781.77967651
CPCM Dielectric	-0.04868656	Eh
Nuclear Repulsion	3095.63381815	Eh
Dispersion correction	-0.026666977	Eh

Report data

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