halosulfuron_CONF11_octanol

Title:	halosulfuron_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426683
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_CONF11_octanol
Cl	4.170655	2.428298	-1.131464
S	1.304007	-1.845013	0.994625
O	1.218403	-1.403519	2.365725
O	1.691765	-3.202890	0.698773
O	1.965283	2.768928	0.840565
O	0.455832	1.183172	1.279950
O	0.435020	-2.057357	-1.790364
O	-5.561097	1.107085	-1.623379
O	-3.488673	0.380447	2.465162
N	3.405515	-1.189022	-0.667549
N	-0.172773	-1.525529	0.330827
N	4.100761	-0.174131	-1.155545
N	-1.593505	-1.122006	-1.459508
N	-3.579373	-0.020734	-1.540548
N	-2.522742	-0.375394	0.537278
C	2.400264	-0.765520	0.114711
C	2.445444	0.624302	0.140637
C	3.543402	0.913795	-0.682382
C	3.822940	-2.530798	-1.043677
C	1.512446	1.533174	0.815874
C	-0.387556	-1.606162	-1.022341
C	-2.606197	-0.478402	-0.777198
C	-4.562619	0.612387	-0.916212
C	-3.518609	0.255577	1.152608
C	1.126644	3.762398	1.432513
C	-4.595105	0.787692	0.462334
C	-5.543658	0.953240	-3.040030
C	-2.393100	-0.173693	3.191021
H	-0.869863	-1.018101	0.895861
H	4.620218	-2.411388	-1.769358
H	4.201956	-3.073607	-0.182430
H	3.001481	-3.074105	-1.498320
H	-1.722570	-1.176624	-2.461755
H	1.653645	4.704506	1.311539
H	0.161741	3.822084	0.928969
H	0.971798	3.569451	2.494072
H	-5.402622	1.303149	0.961584
H	-4.670462	1.428717	-3.487334
H	-6.442949	1.447365	-3.398749
H	-5.569888	-0.096693	-3.332445
H	-2.312788	-1.251391	3.042421
H	-2.608200	0.020179	4.238632
H	-1.451910	0.310100	2.929332

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	1.699659
S2	C16	1.772381
S2	N11	1.650326
S2	O3	1.442969
S2	O4	1.442815
O5	C25	1.428531
O5	C20	1.316343
O6	C20	1.205944
O7	C21	1.212463
O8	C27	1.425087
O8	C23	1.319761
O9	C28	1.426262
O9	C24	1.318820
N10	C19	1.454675
N10	C16	1.342317
N10	N12	1.323447
N11	C21	1.372478
N11	H29	1.030864
N12	C18	1.310769
N13	C22	1.380333
N13	C21	1.371071
N13	H33	1.011998
N14	C23	1.325674
N14	C22	1.318800
N15	C24	1.329852
N15	C22	1.321144
C16	C17	1.390798
C17	C20	1.467133
C17	C18	1.402383
C19	H31	1.086297
C19	H32	1.084748
C19	H30	1.084677
C23	C26	1.390027
C24	C26	1.385088
C25	H35	1.090026
C25	H36	1.090006
C25	H34	1.086247
C26	H37	1.080292
C27	H38	1.090243
C27	H40	1.090208
C27	H39	1.086997
C28	H41	1.090855
C28	H43	1.090126
C28	H42	1.086896

Solvation input


CPCM Dielectric	-0.03355009Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08530908	Eh
Nuclear Repulsion	3263.61922344	Eh
Electronic Energy	-5481.70453253	Eh
One Electron Energy	-9538.33718255	Eh
Two Electron Energy	4056.63265003	Eh
Potential Energy	-4429.32916902	Eh
Kinetic Energy	2211.24385994	Eh
Virial Ratio	2.00309394
Dispersion correction	-0.025049668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41512	19.49671	-1.91841
y	1.06949	0.49581	1.56530
z	2.07961	-2.66909	-0.58948
μ [Debye]			6.46934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08530908	Eh
Final Single Point Energy	-2218.11035875
CPCM Dielectric	-0.03355009	Eh
Nuclear Repulsion	3263.61922344	Eh
Dispersion correction	-0.025049668	Eh

Report data

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