halosulfuron_CONF18_water

Title:	halosulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426657
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_CONF18_water
Cl	4.623218	2.088279	0.527940
S	0.958579	-1.461257	-1.613365
O	1.294962	-2.848282	-1.827856
O	0.600572	-0.622401	-2.736132
O	0.352566	1.553064	-0.605123
O	2.061908	2.907876	-1.101039
O	0.765098	-2.243117	1.205420
O	-5.089037	0.718417	2.980592
O	-4.054486	0.681038	-1.543310
N	3.419911	-1.327180	-0.367283
N	-0.313849	-1.337907	-0.570846
N	4.315308	-0.477676	0.108139
N	-1.255135	-1.289943	1.546620
N	-3.165707	-0.289800	2.267873
N	-2.644655	-0.299662	-0.032942
C	2.305016	-0.691060	-0.769510
C	2.496499	0.665255	-0.555601
C	3.781472	0.714996	-0.007733
C	3.755960	-2.742242	-0.371661
C	1.627846	1.825749	-0.796607
C	-0.204908	-1.669253	0.753715
C	-2.404474	-0.591246	1.234346
C	-4.280260	0.375283	1.994574
C	-3.768171	0.364615	-0.292096
C	-0.576347	2.623877	-0.804451
C	-4.650775	0.738416	0.704585
C	-4.733840	0.381106	4.320349
C	-3.172929	0.268928	-2.585557
H	-1.143109	-0.793315	-0.856360
H	3.889541	-3.106222	-1.385686
H	4.691660	-2.840903	0.166361
H	2.990869	-3.318182	0.136585
H	-1.141924	-1.516382	2.526255
H	-0.329908	3.482747	-0.182109
H	-0.610617	2.926825	-1.850045
H	-1.544490	2.240035	-0.501118
H	-5.562225	1.278546	0.495684
H	-5.537027	0.767920	4.940915
H	-3.795644	0.848506	4.616943
H	-4.661152	-0.696830	4.458875
H	-2.196706	0.749360	-2.506193
H	-3.640748	0.592737	-3.510565
H	-3.052428	-0.813929	-2.610106

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	1.697465
S2	C16	1.765839
S2	N11	1.649586
S2	O4	1.446532
S2	O3	1.443260
O5	C25	1.431521
O5	C20	1.318090
O6	C20	1.205026
O7	C21	1.214195
O8	C27	1.426497
O8	C23	1.320641
O9	C28	1.425923
O9	C24	1.321982
N10	C19	1.454424
N10	C16	1.345149
N10	N12	1.322656
N11	C21	1.369715
N11	H29	1.032362
N12	C18	1.311821
N13	C22	1.380823
N13	C21	1.369508
N13	H33	1.011818
N14	C23	1.326370
N14	C22	1.318531
N15	C24	1.330681
N15	C22	1.322394
C16	C17	1.386367
C17	C20	1.469486
C17	C18	1.397780
C19	H30	1.085621
C19	H32	1.084152
C19	H31	1.083852
C23	C26	1.390402
C24	C26	1.382783
C25	H35	1.089137
C25	H34	1.088898
C25	H36	1.084733
C26	H37	1.079871
C27	H39	1.089331
C27	H40	1.089229
C27	H38	1.086203
C28	H41	1.090928
C28	H43	1.089818
C28	H42	1.085977

Solvation input


CPCM Dielectric	-0.04392049Eh
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	-2218.08164440	Eh
Nuclear Repulsion	3284.27968583	Eh
Electronic Energy	-5502.36133023	Eh
One Electron Energy	-9578.18119610	Eh
Two Electron Energy	4075.81986587	Eh
Potential Energy	-4429.32411876	Eh
Kinetic Energy	2211.24247436	Eh
Virial Ratio	2.00309291
Dispersion correction	-0.027005815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44086	22.95612	-3.48474
y	-2.56497	2.46932	-0.09565
z	3.34518	-1.77330	1.57188
μ [Debye]			9.71997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0816444	Eh
Final Single Point Energy	-2218.10865022
CPCM Dielectric	-0.04392049	Eh
Nuclear Repulsion	3284.27968583	Eh
Dispersion correction	-0.027005815	Eh

Report data

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