halosulfuron_CONF9_water

Title:	halosulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426646
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF9_water
Cl	4.344689	2.313778	0.532563
S	1.019649	-1.630718	-1.535797
O	1.444311	-3.010111	-1.579090
O	0.649148	-0.960756	-2.760403
O	1.774062	2.899167	-0.871853
O	0.151753	1.372950	-1.047293
O	0.781655	-2.330097	1.281868
O	-5.048429	0.700215	2.984390
O	-3.942299	0.709274	-1.521978
N	3.451839	-1.207914	-0.298443
N	-0.282391	-1.479674	-0.532647
N	4.255795	-0.264985	0.167792
N	-1.253127	-1.398026	1.576113
N	-3.150182	-0.363696	2.282512
N	-2.590763	-0.350436	-0.010362
C	2.295369	-0.690604	-0.744527
C	2.355354	0.686606	-0.566779
C	3.617770	0.870274	0.011696
C	3.919063	-2.585042	-0.239779
C	1.306360	1.669330	-0.858397
C	-0.187770	-1.776242	0.804051
C	-2.382560	-0.670001	1.254333
C	-4.234731	0.346862	2.004184
C	-3.683511	0.360381	-0.273984
C	0.832178	3.954602	-1.083486
C	-4.568244	0.749019	0.716616
C	-4.730662	0.319881	4.321642
C	-3.027998	0.335803	-2.551911
H	-1.073095	-0.887457	-0.830307
H	4.068679	-2.987474	-1.236526
H	4.869501	-2.566514	0.280600
H	3.221446	-3.202426	0.314956
H	-1.151191	-1.619156	2.558128
H	0.068266	3.964260	-0.306932
H	1.404699	4.875583	-1.036901
H	0.358813	3.872173	-2.061018
H	-5.454687	1.327911	0.503614
H	-3.776304	0.735709	4.642496
H	-4.711280	-0.762943	4.439164
H	-5.524463	0.731757	4.938322
H	-2.912361	-0.746041	-2.618483
H	-2.055981	0.807547	-2.411559
H	-3.465403	0.699527	-3.477278

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	C18	1.698063
S2	C16	1.771266
S2	N11	1.650585
S2	O4	1.444223
S2	O3	1.443931
O5	C25	1.430342
O5	C20	1.315836
O6	C20	1.206913
O7	C21	1.214434
O8	C27	1.426139
O8	C23	1.322031
O9	C28	1.426951
O9	C24	1.321434
N10	C19	1.455411
N10	C16	1.343139
N10	N12	1.323947
N11	C21	1.372468
N11	H29	1.031763
N12	C18	1.311585
N13	C22	1.381731
N13	C21	1.368982
N13	H33	1.011752
N14	C23	1.326124
N14	C22	1.319173
N15	C24	1.329983
N15	C22	1.320956
C16	C17	1.389928
C17	C20	1.466689
C17	C18	1.400736
C19	H30	1.085284
C19	H32	1.084234
C19	H31	1.083730
C23	C26	1.389530
C24	C26	1.383864
C25	H34	1.089353
C25	H36	1.089237
C25	H35	1.085429
C26	H37	1.079938
C27	H39	1.089355
C27	H38	1.089339
C27	H40	1.086304
C28	H41	1.090041
C28	H42	1.089522
C28	H43	1.086242

Solvation input


CPCM Dielectric	-0.03981288Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2218.08303300	Eh
Nuclear Repulsion	3263.98103374	Eh
Electronic Energy	-5482.06406674	Eh
One Electron Energy	-9539.17302194	Eh
Two Electron Energy	4057.10895520	Eh
Potential Energy	-4429.31398247	Eh
Kinetic Energy	2211.23094947	Eh
Virial Ratio	2.00309876
Dispersion correction	-0.025102745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.27798	19.53273	-1.74526
y	1.00095	0.53236	1.53331
z	2.90328	-1.60065	1.30263
μ [Debye]			6.76987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.083033	Eh
Final Single Point Energy	-2218.10813574
CPCM Dielectric	-0.03981288	Eh
Nuclear Repulsion	3263.98103374	Eh
Dispersion correction	-0.025102745	Eh

Report data

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