cinosulfuron_CONF243_octanol

Title:	cinosulfuron_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426792
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_CONF243_octanol
S	-2.292004	-1.523597	-0.476665
O	-1.490483	1.276959	-0.668773
O	-2.973764	-2.722782	-0.037978
O	-2.017055	-1.336799	-1.887661
O	1.212887	3.502828	-1.561109
O	-1.468062	-1.627824	2.382191
O	2.994121	-0.880829	-1.987947
O	5.130828	-0.413834	1.936516
N	-0.780578	-1.460585	0.224611
N	0.727392	-1.284520	1.985675
N	2.962239	-0.860626	1.970690
N	1.801297	-1.069098	-0.063003
N	4.109736	-0.641079	-0.081689
C	-3.146017	-0.133104	0.185095
C	-2.647654	1.162594	-0.014275
C	-4.328554	-0.349971	0.877625
C	-3.371657	2.235763	0.497701
C	-0.886133	2.557010	-0.793114
C	-5.043470	0.725893	1.373779
C	-4.558314	2.010062	1.178374
C	0.445223	2.332092	-1.494680
C	-0.581072	-1.476904	1.574270
C	1.867244	-1.065014	1.266203
C	0.778460	4.435207	-2.524387
C	2.953479	-0.867393	-0.679724
C	4.047950	-0.642605	1.237705
C	1.805141	-1.189110	-2.717152
C	6.353142	-0.146804	1.248463
H	-4.691583	-1.356152	1.032396
H	-3.023699	3.251499	0.371482
H	0.025677	-1.279362	-0.383827
H	-0.716769	3.001139	0.192873
H	-1.534352	3.224173	-1.369406
H	-5.966286	0.559951	1.911392
H	-5.106902	2.859171	1.564154
H	1.026997	1.608097	-0.919603
H	0.271507	1.910749	-2.494490
H	0.847416	-1.282830	2.991054
H	-0.164616	4.922476	-2.255669
H	1.542606	5.208352	-2.601329
H	0.656064	3.976658	-3.512411
H	1.024234	-0.446301	-2.552615
H	1.429553	-2.181240	-2.467487
H	2.091280	-1.169339	-3.764773
H	6.660669	-0.993953	0.636423
H	7.092755	0.024575	2.025555
H	6.273242	0.741900	0.623254

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	1.760890
S1	N9	1.667383
S1	O4	1.449621
S1	O3	1.447511
O2	C18	1.420996
O2	C15	1.334351
O5	C24	1.409242
O5	C21	1.401550
O6	C22	1.209241
O7	C27	1.428443
O7	C25	1.308923
O8	C28	1.427856
O8	C26	1.308930
N9	C22	1.364422
N9	H31	1.026200
N10	C22	1.385043
N10	C23	1.365681
N10	H38	1.012519
N11	C26	1.327994
N11	C23	1.317987
N12	C23	1.330847
N12	C25	1.322329
N13	C25	1.321285
N13	C26	1.320841
C14	C15	1.402479
C14	C16	1.387452
C15	C17	1.392118
C16	C19	1.383747
C16	H29	1.080807
C17	C20	1.386511
C17	H30	1.081076
C18	C21	1.521608
C18	H32	1.094580
C18	H33	1.094261
C19	C20	1.386596
C19	H34	1.080812
C20	H35	1.082017
C21	H37	1.098784
C21	H36	1.092403
C24	H41	1.096102
C24	H39	1.095004
C24	H40	1.089767
C27	H42	1.090254
C27	H43	1.089826
C27	H44	1.086175
C28	H47	1.089525
C28	H45	1.089416
C28	H46	1.086402

Solvation input


CPCM Dielectric	-0.04756849Eh
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	-1781.75176831	Eh
Nuclear Repulsion	3061.11104474	Eh
Electronic Energy	-4842.86281305	Eh
One Electron Energy	-8528.56524408	Eh
Two Electron Energy	3685.70243103	Eh
Potential Energy	-3557.04863997	Eh
Kinetic Energy	1775.29687166	Eh
Virial Ratio	2.00363595
Dispersion correction	-0.025788633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21018	-5.87491	1.33528
y	22.06018	-19.01401	3.04617
z	-10.96223	10.32339	-0.63884
μ [Debye]			8.60850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75176831	Eh
Final Single Point Energy	-1781.77755694
CPCM Dielectric	-0.04756849	Eh
Nuclear Repulsion	3061.11104474	Eh
Dispersion correction	-0.025788633	Eh

Report data

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