cinosulfuron_CONF136_water

Title:	cinosulfuron_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426735
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_CONF136_water
S	-2.172276	-0.376688	-1.952781
O	-1.227054	1.525972	0.054324
O	-2.956508	-1.440950	-2.546303
O	-1.639257	0.661678	-2.815444
O	1.511482	1.473594	1.221265
O	-1.957455	-2.330845	0.237756
O	4.460247	-1.333303	2.137211
O	3.212292	0.474217	-1.779585
N	-0.819557	-1.029356	-1.230728
N	0.255789	-2.042293	0.564466
N	1.763103	-0.804507	-0.697020
N	2.347051	-1.726405	1.388877
N	3.910862	-0.431379	0.189681
C	-3.111915	0.339110	-0.645398
C	-2.535192	1.303207	0.194879
C	-4.450761	-0.008688	-0.532984
C	-3.351707	1.933907	1.130702
C	-0.616862	2.593028	0.775502
C	-5.247433	0.617791	0.408702
C	-4.691230	1.589679	1.227142
C	0.875403	2.532652	0.548484
C	-0.915448	-1.831790	-0.131421
C	1.496389	-1.488612	0.397236
C	1.751243	1.731270	2.583629
C	3.531077	-1.172736	1.223527
C	2.978615	-0.262757	-0.721044
C	4.161316	-2.102305	3.302971
C	4.486077	1.105753	-1.912961
H	-4.874493	-0.762837	-1.180535
H	-2.958971	2.693613	1.790881
H	0.090047	-0.594386	-1.432066
H	-0.846881	2.521187	1.842345
H	-1.001499	3.550754	0.413545
H	-6.290859	0.351820	0.497762
H	-5.305438	2.092425	1.961996
H	1.081572	2.415784	-0.517850
H	1.294296	3.500446	0.851018
H	0.144931	-2.605739	1.397609
H	2.311417	0.890983	2.992236
H	2.346464	2.639898	2.729187
H	0.831684	1.831911	3.170179
H	3.911888	-3.131444	3.049432
H	3.346084	-1.660948	3.874813
H	5.067453	-2.088455	3.901133
H	4.445938	1.647683	-2.852951
H	5.292143	0.374834	-1.952022
H	4.669369	1.806989	-1.100173

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	1.761970
S1	N9	1.666489
S1	O4	1.451379
S1	O3	1.449118
O2	C18	1.425146
O2	C15	1.334393
O5	C24	1.407096
O5	C21	1.406711
O6	C22	1.212900
O7	C27	1.428188
O7	C25	1.312995
O8	C28	1.427990
O8	C26	1.310818
N9	C22	1.364394
N9	H31	1.028161
N10	C22	1.378538
N10	C23	1.368801
N10	H38	1.011874
N11	C26	1.330992
N11	C23	1.317775
N12	C23	1.327977
N12	C25	1.317500
N13	C25	1.327661
N13	C26	1.314130
C14	C15	1.402911
C14	C16	1.387843
C15	C17	1.392926
C16	C19	1.383450
C16	H29	1.080561
C17	C20	1.386404
C17	H30	1.080385
C18	C21	1.510641
C18	H32	1.093720
C18	H33	1.093708
C19	C20	1.387001
C19	H34	1.080468
C20	H35	1.081673
C21	H37	1.097098
C21	H36	1.092352
C24	H40	1.095938
C24	H41	1.095335
C24	H39	1.089420
C27	H43	1.089221
C27	H42	1.088863
C27	H44	1.085852
C28	H47	1.089014
C28	H46	1.088812
C28	H45	1.085763

Solvation input


CPCM Dielectric	-0.05887911Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75153988	Eh
Nuclear Repulsion	3144.85164161	Eh
Electronic Energy	-4926.60318149	Eh
One Electron Energy	-8697.82193390	Eh
Two Electron Energy	3771.21875241	Eh
Potential Energy	-3557.05623317	Eh
Kinetic Energy	1775.30469329	Eh
Virial Ratio	2.00363140
Dispersion correction	-0.027900437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70369	-10.41489	2.28880
y	15.08304	-12.56924	2.51380
z	18.30924	-14.15234	4.15690
μ [Debye]			13.64962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75153988	Eh
Final Single Point Energy	-1781.77944032
CPCM Dielectric	-0.05887911	Eh
Nuclear Repulsion	3144.85164161	Eh
Dispersion correction	-0.027900437	Eh

Report data

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