cinosulfuron_CONF255_octanol

Title:	cinosulfuron_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426788
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_CONF255_octanol
S	-2.187540	-1.463102	-0.067536
O	-1.559018	1.158526	1.077268
O	-1.870024	-1.786065	1.309687
O	-2.798253	-2.471656	-0.908555
O	0.462815	1.270624	3.107511
O	-1.451924	-0.458785	-2.784898
O	3.075213	-1.351526	1.465521
O	5.192178	0.392279	-2.096285
N	-0.717554	-1.021798	-0.710800
N	0.751322	-0.244461	-2.332759
N	3.004186	0.076388	-2.227228
N	1.861175	-0.804393	-0.372982
N	4.184117	-0.493237	-0.260940
C	-3.172774	-0.007618	-0.151045
C	-2.757767	1.168943	0.491499
C	-4.388353	-0.075643	-0.816861
C	-3.608568	2.271986	0.455097
C	-1.062059	2.370575	1.632423
C	-5.223306	1.027281	-0.843611
C	-4.826270	2.190929	-0.203144
C	0.370660	2.184584	2.047419
C	-0.549608	-0.579375	-1.988854
C	1.909837	-0.329264	-1.614618
C	1.729946	1.280996	3.717079
C	3.025463	-0.875420	0.247757
C	4.107053	-0.024731	-1.493715
C	1.872908	-1.845463	2.064273
C	6.437518	0.325882	-1.401283
H	-4.685099	-0.988382	-1.313886
H	-3.339103	3.199892	0.939179
H	0.107569	-1.066226	-0.100341
H	-1.671046	2.673871	2.490166
H	-1.093921	3.172278	0.888399
H	-6.171514	0.975988	-1.359902
H	-5.470700	3.060120	-0.214112
H	0.977511	1.866034	1.187538
H	0.739738	3.176330	2.344058
H	0.854026	0.106238	-3.277044
H	2.541098	1.064645	3.011496
H	1.948295	2.248407	4.186368
H	1.738356	0.516190	4.493409
H	1.122868	-1.062908	2.176397
H	2.163783	-2.202647	3.047961
H	1.460416	-2.676609	1.491982
H	6.416919	0.913605	-0.484093
H	7.173210	0.745572	-2.081771
H	6.708101	-0.703103	-1.166058

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	1.759572
S1	N9	1.664150
S1	O3	1.449781
S1	O4	1.448263
O2	C18	1.422754
O2	C15	1.334254
O5	C24	1.406166
O5	C21	1.402715
O6	C22	1.209298
O7	C27	1.431089
O7	C25	1.308473
O8	C28	1.427693
O8	C26	1.309383
N9	C22	1.362852
N9	H31	1.027357
N10	C22	1.386671
N10	C23	1.365678
N10	H38	1.012528
N11	C26	1.328376
N11	C23	1.318122
N12	C23	1.330329
N12	C25	1.321336
N13	C25	1.321861
N13	C26	1.321049
C14	C15	1.403349
C14	C16	1.387649
C15	C17	1.393518
C16	C19	1.383584
C16	H29	1.080826
C17	C20	1.386596
C17	H30	1.080720
C18	C21	1.503163
C18	H32	1.094795
C18	H33	1.094219
C19	C20	1.386330
C19	H34	1.080873
C20	H35	1.082083
C21	H36	1.099608
C21	H37	1.098987
C24	H40	1.097175
C24	H39	1.096642
C24	H41	1.089811
C27	H44	1.090170
C27	H42	1.089736
C27	H43	1.086200
C28	H47	1.089659
C28	H45	1.089532
C28	H46	1.086483

Solvation input


CPCM Dielectric	-0.04946454Eh
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	-1781.75647311	Eh
Nuclear Repulsion	3086.77287672	Eh
Electronic Energy	-4868.52934983	Eh
One Electron Energy	-8580.49801537	Eh
Two Electron Energy	3711.96866554	Eh
Potential Energy	-3557.05423136	Eh
Kinetic Energy	1775.29775825	Eh
Virial Ratio	2.00363810
Dispersion correction	-0.026558673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42403	-8.26669	2.15734
y	14.48113	-11.22271	3.25842
z	16.28321	-15.09355	1.18966
μ [Debye]			10.38308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75647311	Eh
Final Single Point Energy	-1781.78303179
CPCM Dielectric	-0.04946454	Eh
Nuclear Repulsion	3086.77287672	Eh
Dispersion correction	-0.026558673	Eh

Report data

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