halosulfuron_CONF4_water

Title:	halosulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426651
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_CONF4_water
Cl	4.360909	2.315710	0.545856
S	1.020560	-1.609038	-1.531639
O	1.441802	-2.988848	-1.587275
O	0.654139	-0.929210	-2.752009
O	1.803820	2.913341	-0.893592
O	0.169732	1.397766	-1.047638
O	0.774603	-2.324627	1.282185
O	-5.112069	0.610292	2.962135
O	-3.934300	0.727905	-1.525546
N	3.442982	-1.203809	-0.267917
N	-0.283329	-1.461616	-0.530221
N	4.251081	-0.265584	0.200084
N	-1.267201	-1.407389	1.571903
N	-3.188060	-0.411644	2.269382
N	-2.592232	-0.342030	-0.013005
C	2.295693	-0.678455	-0.728049
C	2.366728	0.699142	-0.558377
C	3.625457	0.874895	0.030454
C	3.894300	-2.585329	-0.195820
C	1.326652	1.687087	-0.862828
C	-0.194391	-1.770804	0.802975
C	-2.399685	-0.685853	1.247907
C	-4.278457	0.288492	1.987624
C	-3.690958	0.357999	-0.280488
C	0.870221	3.970652	-1.128723
C	-4.597158	0.713063	0.703385
C	-4.805886	0.212355	4.296803
C	-2.996422	0.389847	-2.546800
H	-1.077251	-0.871622	-0.826209
H	3.180994	-3.192468	0.349877
H	4.055373	-2.993617	-1.188252
H	4.836247	-2.575392	0.339890
H	-1.173996	-1.642860	2.551437
H	0.110724	4.008622	-0.348598
H	1.450466	4.887844	-1.111122
H	0.389899	3.865771	-2.100785
H	-5.487960	1.284411	0.488363
H	-3.861326	0.635311	4.636957
H	-4.773158	-0.871939	4.396835
H	-5.612812	0.603193	4.910120
H	-3.418672	0.774519	-3.470614
H	-2.870559	-0.688952	-2.639569
H	-2.031638	0.865324	-2.374863

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	1.697786
S2	C16	1.771357
S2	N11	1.650666
S2	O4	1.444207
S2	O3	1.443751
O5	C25	1.429965
O5	C20	1.316182
O6	C20	1.206783
O7	C21	1.214624
O8	C27	1.425988
O8	C23	1.322171
O9	C28	1.427185
O9	C24	1.321444
N10	C19	1.455158
N10	C16	1.343127
N10	N12	1.323750
N11	C21	1.371466
N11	H29	1.032480
N12	C18	1.311820
N13	C22	1.381343
N13	C21	1.369030
N13	H33	1.011741
N14	C23	1.326101
N14	C22	1.319142
N15	C24	1.329957
N15	C22	1.321056
C16	C17	1.389823
C17	C20	1.466453
C17	C18	1.400718
C19	H31	1.085157
C19	H30	1.084070
C19	H32	1.083673
C23	C26	1.389640
C24	C26	1.383935
C25	H34	1.089437
C25	H36	1.089318
C25	H35	1.085465
C26	H37	1.079908
C27	H38	1.089399
C27	H39	1.089390
C27	H40	1.086297
C28	H42	1.090071
C28	H43	1.089242
C28	H41	1.086140

Solvation input


CPCM Dielectric	-0.03982788Eh
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	-2218.08325565	Eh
Nuclear Repulsion	3262.19307292	Eh
Electronic Energy	-5480.27632858	Eh
One Electron Energy	-9535.59700510	Eh
Two Electron Energy	4055.32067652	Eh
Potential Energy	-4429.31844927	Eh
Kinetic Energy	2211.23519362	Eh
Virial Ratio	2.00309694
Dispersion correction	-0.025089312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38721	19.62425	-1.76296
y	0.86895	0.63660	1.50555
z	2.80272	-1.50480	1.29792
μ [Debye]			6.75340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08325565	Eh
Final Single Point Energy	-2218.10834497
CPCM Dielectric	-0.03982788	Eh
Nuclear Repulsion	3262.19307292	Eh
Dispersion correction	-0.025089312	Eh

Report data

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