cinosulfuron_CONF168_octanol

Title:	cinosulfuron_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426799
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_CONF168_octanol
S	-1.964886	-0.022153	-1.911551
O	-0.972872	1.327728	0.462486
O	-2.790919	-0.885138	-2.729710
O	-1.316583	1.122099	-2.520256
O	0.700122	3.995585	0.485387
O	-1.984864	-2.516282	-0.314664
O	4.392075	-2.640556	1.975110
O	3.323487	0.666534	-0.868227
N	-0.700585	-0.909886	-1.280274
N	0.207247	-2.446534	0.212198
N	1.779400	-0.840214	-0.368367
N	2.287654	-2.592274	1.117098
N	3.928465	-0.986812	0.575198
C	-2.910785	0.482428	-0.511922
C	-2.296392	1.180986	0.539182
C	-4.273293	0.222177	-0.506821
C	-3.096285	1.628485	1.588277
C	-0.244103	1.962812	1.508059
C	-5.055728	0.671401	0.542508
C	-4.459361	1.374066	1.578555
C	-0.223255	3.477638	1.405766
C	-0.908942	-1.984215	-0.463740
C	1.466833	-1.927931	0.311275
C	0.423546	3.720824	-0.869380
C	3.496625	-2.073650	1.206585
C	3.029357	-0.414864	-0.194295
C	4.030731	-3.808844	2.711932
C	4.638320	1.211218	-0.755005
H	-4.725022	-0.329758	-1.319203
H	-2.676089	2.177314	2.419290
H	0.222745	-0.457275	-1.250764
H	0.770676	1.570824	1.430301
H	-0.627414	1.656487	2.485017
H	-6.118233	0.473453	0.549243
H	-5.060958	1.733296	2.403081
H	-1.234805	3.861014	1.207502
H	0.074826	3.862878	2.383827
H	0.036803	-3.269557	0.776060
H	-0.629050	3.891231	-1.121945
H	1.029281	4.401668	-1.468893
H	0.685253	2.698471	-1.156733
H	3.214296	-3.607261	3.404686
H	4.919090	-4.085379	3.272873
H	3.751405	-4.628565	2.050714
H	4.646378	2.087338	-1.397232
H	5.393782	0.504766	-1.097427
H	4.859520	1.511008	0.268820

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	1.763034
S1	N9	1.668843
S1	O4	1.449183
S1	O3	1.447915
O2	C18	1.423959
O2	C15	1.333837
O5	C24	1.409745
O5	C21	1.402851
O6	C22	1.209515
O7	C27	1.427716
O7	C25	1.309139
O8	C28	1.427685
O8	C26	1.307715
N9	C22	1.365402
N9	H31	1.028720
N10	C22	1.384380
N10	C23	1.365768
N10	H38	1.012106
N11	C26	1.331772
N11	C23	1.320129
N12	C23	1.328326
N12	C25	1.318556
N13	C25	1.329042
N13	C26	1.314397
C14	C15	1.403667
C14	C16	1.387150
C15	C17	1.393085
C16	C19	1.383871
C16	H29	1.081044
C17	C20	1.386651
C17	H30	1.080907
C18	C21	1.518419
C18	H33	1.093256
C18	H32	1.090632
C19	C20	1.386645
C19	H34	1.080808
C20	H35	1.082039
C21	H36	1.099781
C21	H37	1.092642
C24	H39	1.095804
C24	H41	1.093740
C24	H40	1.090816
C27	H44	1.089576
C27	H42	1.089546
C27	H43	1.086420
C28	H46	1.089518
C28	H47	1.089505
C28	H45	1.086327

Solvation input


CPCM Dielectric	-0.04841502Eh
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	-1781.75163264	Eh
Nuclear Repulsion	3085.88621244	Eh
Electronic Energy	-4867.63784508	Eh
One Electron Energy	-8578.72012246	Eh
Two Electron Energy	3711.08227739	Eh
Potential Energy	-3557.04875425	Eh
Kinetic Energy	1775.29712161	Eh
Virial Ratio	2.00363574
Dispersion correction	-0.026368331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31255	-6.49762	1.81493
y	13.57354	-13.42535	0.14818
z	13.10661	-9.32301	3.78360
μ [Debye]			10.67300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75163264	Eh
Final Single Point Energy	-1781.77800097
CPCM Dielectric	-0.04841502	Eh
Nuclear Repulsion	3085.88621244	Eh
Dispersion correction	-0.026368331	Eh

Report data

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