cinosulfuron_CONF259_octanol

Title:	cinosulfuron_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426786
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_CONF259_octanol
S	-2.285032	-1.581358	-0.096342
O	-1.521507	0.982289	1.064877
O	-2.019472	-1.897498	1.293407
O	-2.946784	-2.559871	-0.932688
O	1.148278	2.754110	2.732727
O	-1.449626	-0.644258	-2.794587
O	2.985799	-1.548368	1.570400
O	5.165058	0.223637	-1.936822
N	-0.772439	-1.254131	-0.715219
N	0.746967	-0.485775	-2.296227
N	2.988155	-0.134629	-2.127348
N	1.808217	-1.030023	-0.302236
N	4.122371	-0.676179	-0.128124
C	-3.157372	-0.057397	-0.236948
C	-2.675634	1.092613	0.404692
C	-4.336793	-0.033902	-0.966727
C	-3.411442	2.269214	0.294057
C	-0.936345	2.138153	1.647891
C	-5.064803	1.139191	-1.060251
C	-4.594940	2.280659	-0.428473
C	0.388670	1.683315	2.242963
C	-0.565955	-0.796390	-1.983158
C	1.884244	-0.555229	-1.543084
C	0.695283	3.287039	3.956152
C	2.957562	-1.076615	0.349816
C	4.071838	-0.212070	-1.363747
C	1.780318	-2.055073	2.146172
C	6.386304	0.207419	-1.197125
H	-4.686396	-0.927952	-1.463255
H	-3.075756	3.181634	0.766891
H	0.035326	-1.320961	-0.085056
H	-1.600508	2.549957	2.413951
H	-0.759616	2.907069	0.889019
H	-5.985800	1.160675	-1.625451
H	-5.153380	3.204790	-0.498296
H	0.204419	0.933252	3.024770
H	0.982507	1.212185	1.455911
H	0.877304	-0.127727	-3.234252
H	1.457697	3.978462	4.314629
H	-0.242622	3.844459	3.861429
H	0.554938	2.509703	4.716235
H	1.373446	-2.880462	1.562257
H	1.028113	-1.274094	2.258506
H	2.057323	-2.417639	3.131826
H	6.317466	0.821853	-0.300053
H	7.135370	0.625852	-1.863559
H	6.673199	-0.806558	-0.920846

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	1.761591
S1	N9	1.666740
S1	O3	1.449782
S1	O4	1.447369
O2	C18	1.420683
O2	C15	1.334176
O5	C24	1.409250
O5	C21	1.401241
O6	C22	1.209312
O7	C27	1.428792
O7	C25	1.308883
O8	C28	1.427885
O8	C26	1.308964
N9	C22	1.363756
N9	H31	1.026672
N10	C22	1.385012
N10	C23	1.365814
N10	H38	1.012461
N11	C26	1.327950
N11	C23	1.317911
N12	C23	1.330757
N12	C25	1.322247
N13	C25	1.321195
N13	C26	1.320877
C14	C15	1.402247
C14	C16	1.387142
C15	C17	1.392136
C16	C19	1.383796
C16	H29	1.080781
C17	C20	1.386668
C17	H30	1.081095
C18	C21	1.522056
C18	H33	1.094692
C18	H32	1.094323
C19	C20	1.386674
C19	H34	1.080809
C20	H35	1.082011
C21	H36	1.098984
C21	H37	1.092729
C24	H41	1.096209
C24	H40	1.095151
C24	H39	1.089884
C27	H43	1.090119
C27	H42	1.089848
C27	H44	1.086140
C28	H45	1.089498
C28	H47	1.089398
C28	H46	1.086425

Solvation input


CPCM Dielectric	-0.04760131Eh
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	-1781.75200422	Eh
Nuclear Repulsion	3057.86420318	Eh
Electronic Energy	-4839.61620739	Eh
One Electron Energy	-8522.08212759	Eh
Two Electron Energy	3682.46592019	Eh
Potential Energy	-3557.04928713	Eh
Kinetic Energy	1775.29728291	Eh
Virial Ratio	2.00363585
Dispersion correction	-0.025691077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82610	-5.53086	1.29524
y	16.73841	-14.13597	2.60243
z	18.09568	-16.42638	1.66930
μ [Debye]			8.52047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75200422	Eh
Final Single Point Energy	-1781.7776953
CPCM Dielectric	-0.04760131	Eh
Nuclear Repulsion	3057.86420318	Eh
Dispersion correction	-0.025691077	Eh

Report data

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