cinosulfuron_CONF85_octanol

Title:	cinosulfuron_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426745
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_CONF85_octanol
S	-2.041851	-0.702659	-1.815292
O	-1.008120	1.685875	-0.521222
O	-2.861713	-1.873922	-2.043784
O	-1.496106	0.017212	-2.950558
O	0.591010	1.137342	1.828952
O	-1.761264	-2.110433	0.806062
O	4.835392	-1.111254	1.988781
O	3.297896	0.471956	-1.859485
N	-0.691702	-1.138865	-0.948671
N	0.484023	-1.876072	0.908172
N	1.857371	-0.709214	-0.557913
N	2.658300	-1.537873	1.487570
N	4.084713	-0.303679	0.067830
C	-2.937821	0.403506	-0.778235
C	-2.313446	1.552242	-0.271103
C	-4.285761	0.156727	-0.558915
C	-3.088264	2.458813	0.448034
C	-0.230419	2.653660	0.174628
C	-5.041470	1.062774	0.163769
C	-4.436698	2.210778	0.653369
C	-0.062072	2.364706	1.646922
C	-0.741882	-1.728198	0.280122
C	1.703603	-1.354351	0.588904
C	0.670438	0.786584	3.187583
C	3.820243	-0.991822	1.168257
C	3.063744	-0.199763	-0.758697
C	4.660198	-1.828345	3.209786
C	2.247821	0.621868	-2.815949
H	-4.746547	-0.739407	-0.950287
H	-2.658678	3.367317	0.845940
H	0.210207	-0.741974	-1.244617
H	-0.641828	3.658519	0.044579
H	0.739269	2.639567	-0.322522
H	-6.091333	0.874514	0.338702
H	-5.019745	2.931417	1.211540
H	0.520248	3.197348	2.068736
H	-1.028920	2.371750	2.168393
H	0.435147	-2.341562	1.805545
H	1.234964	-0.141390	3.271305
H	1.187925	1.550152	3.782157
H	-0.320729	0.628508	3.630550
H	5.628914	-1.807325	3.701306
H	4.368784	-2.862768	3.030730
H	3.921003	-1.350267	3.852358
H	1.402593	1.173401	-2.403316
H	1.910622	-0.342360	-3.195937
H	2.676464	1.195284	-3.633007

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	1.761207
S1	N9	1.662591
S1	O4	1.450821
S1	O3	1.447840
O2	C18	1.423248
O2	C15	1.335774
O5	C24	1.405425
O5	C21	1.402167
O6	C22	1.209072
O7	C27	1.426803
O7	C25	1.310744
O8	C28	1.428270
O8	C26	1.310636
N9	C22	1.363732
N9	H31	1.028857
N10	C22	1.385336
N10	C23	1.364368
N10	H38	1.012101
N11	C26	1.324836
N11	C23	1.324778
N12	C23	1.323906
N12	C25	1.322968
N13	C25	1.324547
N13	C26	1.317696
C14	C15	1.402363
C14	C16	1.387784
C15	C17	1.392613
C16	C19	1.383578
C16	H29	1.080996
C17	C20	1.386347
C17	H30	1.080857
C18	C21	1.509796
C18	H32	1.093577
C18	H33	1.089794
C19	C20	1.386856
C19	H34	1.080859
C20	H35	1.082044
C21	H36	1.100144
C21	H37	1.098534
C24	H40	1.097428
C24	H41	1.097096
C24	H39	1.089419
C27	H44	1.089893
C27	H43	1.089502
C27	H42	1.086483
C28	H45	1.090351
C28	H46	1.089876
C28	H47	1.086335

Solvation input


CPCM Dielectric	-0.04877141Eh
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	-1781.75119515	Eh
Nuclear Repulsion	3175.42194092	Eh
Electronic Energy	-4957.17313608	Eh
One Electron Energy	-8757.74887977	Eh
Two Electron Energy	3800.57574369	Eh
Potential Energy	-3557.06393284	Eh
Kinetic Energy	1775.31273768	Eh
Virial Ratio	2.00362666
Dispersion correction	-0.029656107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72798	-3.00936	0.71862
y	13.16437	-10.77492	2.38945
z	16.66927	-13.47695	3.19232
μ [Debye]			10.29877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75119515	Eh
Final Single Point Energy	-1781.78085126
CPCM Dielectric	-0.04877141	Eh
Nuclear Repulsion	3175.42194092	Eh
Dispersion correction	-0.029656107	Eh

Report data

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