cinosulfuron_CONF63_water

Title:	cinosulfuron_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426714
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_CONF63_water
S	-2.410735	-1.732180	-0.246650
O	-1.282742	0.492565	1.246794
O	-2.165377	-2.322085	1.055893
O	-3.194034	-2.473506	-1.213744
O	1.582049	1.946457	1.055508
O	-1.569811	-0.393894	-2.746309
O	2.696749	-1.613378	1.690565
O	4.821693	1.032187	-1.257291
N	-0.882855	-1.468515	-0.864452
N	0.587206	-0.175259	-2.124266
N	2.735233	0.436508	-1.697060
N	1.605497	-0.983880	-0.201593
N	3.817621	-0.343792	0.252169
C	-3.097865	-0.118404	-0.091430
C	-2.435305	0.853989	0.673369
C	-4.298509	0.156416	-0.730642
C	-3.010772	2.119553	0.764451
C	-0.592697	1.422686	2.081519
C	-4.869976	1.410181	-0.610070
C	-4.217185	2.381729	0.133724
C	0.272099	2.404067	1.300435
C	-0.690840	-0.669709	-1.959121
C	1.679549	-0.245934	-1.302758
C	2.426682	2.087396	2.175951
C	2.689861	-0.966122	0.550830
C	3.770705	0.348613	-0.870352
C	1.509301	-2.291329	2.106683
C	5.993094	1.026920	-0.440412
H	-4.788091	-0.604214	-1.321661
H	-2.534284	2.914727	1.319873
H	-0.093350	-1.544825	-0.207607
H	0.015570	0.808347	2.745832
H	-1.302619	1.953042	2.718928
H	-5.807398	1.627405	-1.101330
H	-4.645350	3.370763	0.224656
H	-0.178995	2.618861	0.328182
H	0.297277	3.352167	1.852372
H	0.708335	0.390893	-2.954502
H	3.437489	1.818852	1.874062
H	2.442158	3.120755	2.541502
H	2.141918	1.438880	3.012045
H	1.753846	-2.751582	3.058958
H	1.222034	-3.066771	1.397629
H	0.683888	-1.594174	2.251299
H	5.790376	1.432544	0.550074
H	6.706507	1.666722	-0.950938
H	6.409601	0.025483	-0.345204

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	1.760828
S1	N9	1.669016
S1	O3	1.450795
S1	O4	1.448583
O2	C18	1.427604
O2	C15	1.337103
O5	C24	1.410199
O5	C21	1.409030
O6	C22	1.211746
O7	C27	1.429267
O7	C25	1.310719
O8	C28	1.428110
O8	C26	1.312086
N9	C22	1.368671
N9	H31	1.029848
N10	C22	1.380274
N10	C23	1.368606
N10	H38	1.012172
N11	C26	1.327921
N11	C23	1.317448
N12	C23	1.327634
N12	C25	1.319963
N13	C25	1.322246
N13	C26	1.319727
C14	C15	1.403371
C14	C16	1.387683
C15	C17	1.393237
C16	C19	1.383126
C16	H29	1.080533
C17	C20	1.386357
C17	H30	1.080665
C18	C21	1.523507
C18	H33	1.091585
C18	H32	1.090281
C19	C20	1.386821
C19	H34	1.080409
C20	H35	1.081565
C21	H37	1.097343
C21	H36	1.093114
C24	H40	1.096220
C24	H41	1.095772
C24	H39	1.088570
C27	H44	1.090067
C27	H43	1.089307
C27	H42	1.085570
C28	H45	1.089352
C28	H47	1.088769
C28	H46	1.085791

Solvation input


CPCM Dielectric	-0.05820465Eh
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	-1781.74841458	Eh
Nuclear Repulsion	3182.12439478	Eh
Electronic Energy	-4963.87280936	Eh
One Electron Energy	-8771.29297514	Eh
Two Electron Energy	3807.42016577	Eh
Potential Energy	-3557.04831063	Eh
Kinetic Energy	1775.29989605	Eh
Virial Ratio	2.00363235
Dispersion correction	-0.030431113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58816	-9.57626	2.01190
y	16.26556	-12.95187	3.31369
z	16.48519	-13.75834	2.72686
μ [Debye]			12.04717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.74841458	Eh
Final Single Point Energy	-1781.77884569
CPCM Dielectric	-0.05820465	Eh
Nuclear Repulsion	3182.12439478	Eh
Dispersion correction	-0.030431113	Eh

Report data

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