cinosulfuron_CONF90_octanol

Title:	cinosulfuron_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426742
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_CONF90_octanol
S	-2.208848	-1.487236	-0.210390
O	-1.742731	0.976953	1.285833
O	-1.957767	-1.941694	1.143402
O	-2.750181	-2.415650	-1.181098
O	0.958040	1.846672	1.640612
O	-1.364402	-0.204760	-2.767613
O	3.009912	-1.579320	1.521418
O	5.278020	0.361168	-1.838601
N	-0.715922	-0.963433	-0.727898
N	0.826542	-0.093341	-2.231691
N	3.083457	0.141135	-2.043684
N	1.863679	-0.860337	-0.302434
N	4.191398	-0.633187	-0.106678
C	-3.223342	-0.049519	-0.201582
C	-2.891845	1.043678	0.613072
C	-4.380937	-0.054389	-0.966522
C	-3.768981	2.125676	0.650361
C	-1.363678	2.073605	2.108055
C	-5.241530	1.028127	-0.921515
C	-4.928913	2.107053	-0.108956
C	0.006801	1.818968	2.670914
C	-0.492480	-0.418200	-1.957114
C	1.960982	-0.281863	-1.495556
C	2.275471	1.893075	2.123449
C	3.006587	-1.013937	0.340473
C	4.163132	-0.063071	-1.298158
C	1.768684	-2.013437	2.080103
C	6.499568	0.197738	-1.118286
H	-4.613790	-0.902729	-1.594349
H	-3.563599	2.988698	1.267436
H	0.078825	-1.054864	-0.084381
H	-2.069161	2.188214	2.936697
H	-1.357909	3.003691	1.530760
H	-6.145528	1.025937	-1.513939
H	-5.595386	2.958141	-0.061182
H	0.195852	2.610495	3.409932
H	0.027915	0.866061	3.218639
H	0.967063	0.341881	-3.134892
H	2.949480	1.951681	1.268932
H	2.453331	2.777787	2.748219
H	2.542338	1.012369	2.720182
H	2.014736	-2.425991	3.054269
H	1.306139	-2.788858	1.469609
H	1.074674	-1.182674	2.211103
H	7.270619	0.627408	-1.751679
H	6.721880	-0.854008	-0.940862
H	6.476828	0.728342	-0.166896

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	1.759632
S1	N9	1.664636
S1	O3	1.449940
S1	O4	1.448195
O2	C18	1.422103
O2	C15	1.333238
O5	C24	1.403891
O5	C21	1.402550
O6	C22	1.209427
O7	C27	1.428717
O7	C25	1.309313
O8	C28	1.427495
O8	C26	1.309593
N9	C22	1.363150
N9	H31	1.026692
N10	C22	1.385909
N10	C23	1.365426
N10	H38	1.012391
N11	C26	1.327858
N11	C23	1.318833
N12	C23	1.329526
N12	C25	1.320288
N13	C25	1.322381
N13	C26	1.321157
C14	C15	1.403079
C14	C16	1.387510
C15	C17	1.393369
C16	C19	1.383650
C16	H29	1.080772
C17	C20	1.386489
C17	H30	1.080634
C18	C21	1.503284
C18	H33	1.094698
C18	H32	1.094298
C19	C20	1.386385
C19	H34	1.080825
C20	H35	1.082044
C21	H37	1.099309
C21	H36	1.099274
C24	H40	1.097582
C24	H41	1.096791
C24	H39	1.089918
C27	H44	1.090403
C27	H43	1.089921
C27	H42	1.086159
C28	H47	1.089587
C28	H46	1.089528
C28	H45	1.086427

Solvation input


CPCM Dielectric	-0.04697680Eh
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	-1781.75547894	Eh
Nuclear Repulsion	3104.84307844	Eh
Electronic Energy	-4886.59855738	Eh
One Electron Energy	-8617.02689274	Eh
Two Electron Energy	3730.42833536	Eh
Potential Energy	-3557.06041456	Eh
Kinetic Energy	1775.30493562	Eh
Virial Ratio	2.00363348
Dispersion correction	-0.027298891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.64072	-8.01472	1.62600
y	13.60422	-10.89984	2.70438
z	17.21459	-14.77071	2.44388
μ [Debye]			10.14496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75547894	Eh
Final Single Point Energy	-1781.78277783
CPCM Dielectric	-0.0469768	Eh
Nuclear Repulsion	3104.84307844	Eh
Dispersion correction	-0.027298891	Eh

Report data

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