triasulfuron_CONF31_water

Title:	triasulfuron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428786
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF31_water
Cl	0.067393	-1.267618	2.142924
S	-1.643769	1.279444	-1.518661
O	-1.576074	-1.411017	-0.425183
O	-1.525160	0.400978	-2.667885
O	-1.999175	2.668201	-1.737192
O	-0.643821	2.594751	0.927591
O	3.157584	-1.460030	-1.988176
N	-0.138700	1.213796	-0.803026
N	1.414243	1.677532	0.871082
N	3.430400	0.706184	1.311890
N	2.248292	0.121020	-0.631830
N	4.317283	-0.892543	-0.173328
C	-2.737579	0.607872	-0.313697
C	-2.571988	-0.711872	0.133743
C	-3.758727	1.416316	0.170648
C	-3.459959	-1.191606	1.093849
C	-4.639985	0.920128	1.111862
C	-4.478746	-0.381209	1.566237
C	-1.123743	-2.648125	0.108036
C	0.145911	1.868974	0.360181
C	0.189751	-2.478404	0.823808
C	2.391878	0.796930	0.498754
C	4.371761	-0.152222	0.926236
C	3.229305	-0.719937	-0.907959
C	5.574531	-0.271264	1.788243
C	1.984037	-1.379949	-2.802765
H	-3.866128	2.431151	-0.184684
H	-3.380330	-2.196065	1.482597
H	0.552821	0.553027	-1.179059
H	-5.439186	1.542433	1.488309
H	-5.157839	-0.782160	2.306874
H	-1.859834	-3.123115	0.752725
H	-0.958288	-3.315135	-0.739586
H	1.581055	2.159888	1.745963
H	0.973923	-2.142593	0.151689
H	0.488301	-3.427939	1.263500
H	6.124965	-1.184911	1.581546
H	6.237913	0.575176	1.597144
H	5.304237	-0.237276	2.841891
H	1.092987	-1.668094	-2.244014
H	1.851949	-0.380799	-3.216441
H	2.142879	-2.085772	-3.612654

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.794726
S2	C13	1.760502
S2	N8	1.667836
S2	O4	1.451374
S2	O5	1.450074
O3	C19	1.421043
O3	C14	1.339047
O6	C20	1.213418
O7	C26	1.430797
O7	C24	1.311393
N8	C20	1.365032
N8	H29	1.027725
N9	C20	1.380701
N9	C22	1.367428
N9	H34	1.012872
N10	C23	1.331071
N10	C22	1.322102
N11	C22	1.325025
N11	C24	1.321303
N12	C23	1.326682
N12	C24	1.324074
C13	C14	1.403334
C13	C15	1.389574
C14	C16	1.392997
C15	C17	1.381558
C15	H27	1.080595
C16	C18	1.384854
C16	H28	1.080002
C17	C18	1.387780
C17	H30	1.080601
C18	H31	1.081884
C19	C21	1.505457
C19	H33	1.091211
C19	H32	1.087690
C21	H36	1.088153
C21	H35	1.086020
C23	C25	1.484548
C25	H38	1.092271
C25	H39	1.088296
C25	H37	1.086486
C26	H40	1.090505
C26	H41	1.089438
C26	H42	1.085973

Solvation input


CPCM Dielectric	-0.06296922Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.60819367	Eh
Nuclear Repulsion	2978.88749651	Eh
Electronic Energy	-5030.49569018	Eh
One Electron Energy	-8740.89541515	Eh
Two Electron Energy	3710.39972496	Eh
Potential Energy	-4096.81671575	Eh
Kinetic Energy	2045.20852209	Eh
Virial Ratio	2.00312910
Dispersion correction	-0.027597264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86501	-4.03299	0.83202
y	-11.25332	7.60794	-3.64537
z	0.87373	0.56808	1.44180
μ [Debye]			10.18618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60819367	Eh
Final Single Point Energy	-2051.63579093
CPCM Dielectric	-0.06296922	Eh
Nuclear Repulsion	2978.88749651	Eh
Dispersion correction	-0.027597264	Eh

Report data

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