halosulfuron_CONF19_water

Title:	halosulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426656
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_CONF19_water
Cl	4.477617	2.264260	-1.079549
S	1.251349	-1.736457	0.967785
O	1.187790	-1.183740	2.303472
O	1.572758	-3.131163	0.778370
O	0.548238	1.417643	0.831025
O	2.376991	2.639462	1.242452
O	0.399755	-1.861858	-1.834605
O	-5.687846	1.145953	-1.500682
O	-3.581708	0.229146	2.533914
N	3.378374	-1.284806	-0.734111
N	-0.214837	-1.395277	0.297602
N	4.176937	-0.334984	-1.192915
N	-1.623866	-0.919735	-1.479568
N	-3.649660	0.112911	-1.495965
N	-2.583385	-0.342708	0.558087
C	2.403824	-0.774036	0.040025
C	2.592066	0.598101	0.100847
C	3.724454	0.791337	-0.695278
C	3.656619	-2.659425	-1.123867
C	1.843644	1.655387	0.795994
C	-0.425326	-1.428877	-1.055987
C	-2.660098	-0.356000	-0.762197
C	-4.663432	0.650329	-0.830545
C	-3.609402	0.195957	1.212443
C	-0.274940	2.387859	1.486699
C	-4.707723	0.722169	0.557394
C	-5.673822	1.096970	-2.926967
C	-2.478910	-0.358639	3.221384
H	-0.940607	-0.946640	0.879410
H	3.993777	-3.242527	-0.272791
H	2.779216	-3.115156	-1.569283
H	4.449940	-2.617649	-1.861340
H	-1.747219	-0.927172	-2.483971
H	-0.067150	2.422732	2.555448
H	-0.140564	3.378333	1.055208
H	-1.299414	2.070723	1.321401
H	-5.540614	1.159637	1.087509
H	-5.639550	0.071992	-3.293785
H	-4.836289	1.657709	-3.339961
H	-6.604409	1.559362	-3.243167
H	-1.546362	0.171307	3.022067
H	-2.364057	-1.414297	2.975720
H	-2.707930	-0.265116	4.278879

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	1.698358
S2	C16	1.764990
S2	N11	1.647802
S2	O3	1.446926
S2	O4	1.443740
O5	C25	1.431380
O5	C20	1.317508
O6	C20	1.205067
O7	C21	1.214281
O8	C27	1.427195
O8	C23	1.320663
O9	C28	1.426278
O9	C24	1.322178
N10	C19	1.455647
N10	C16	1.345333
N10	N12	1.323014
N11	C21	1.370269
N11	H29	1.032723
N12	C18	1.311862
N13	C22	1.380650
N13	C21	1.369359
N13	H33	1.011977
N14	C23	1.326399
N14	C22	1.318152
N15	C24	1.330809
N15	C22	1.322578
C16	C17	1.386324
C17	C20	1.470108
C17	C18	1.397662
C19	H30	1.085363
C19	H31	1.084399
C19	H32	1.083960
C23	C26	1.390503
C24	C26	1.382858
C25	H34	1.089320
C25	H35	1.088706
C25	H36	1.085102
C26	H37	1.079865
C27	H39	1.089245
C27	H38	1.089179
C27	H40	1.086177
C28	H41	1.090970
C28	H42	1.089934
C28	H43	1.086044

Solvation input


CPCM Dielectric	-0.04412530Eh
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	-2218.08165736	Eh
Nuclear Repulsion	3280.26741199	Eh
Electronic Energy	-5498.34906935	Eh
One Electron Energy	-9570.16219256	Eh
Two Electron Energy	4071.81312322	Eh
Potential Energy	-4429.31382614	Eh
Kinetic Energy	2211.23216878	Eh
Virial Ratio	2.00309759
Dispersion correction	-0.026917278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.78381	22.99388	-3.78994
y	-2.60265	2.76035	0.15770
z	2.29643	-3.01374	-0.71731
μ [Debye]			9.81247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08165736	Eh
Final Single Point Energy	-2218.10857464
CPCM Dielectric	-0.0441253	Eh
Nuclear Repulsion	3280.26741199	Eh
Dispersion correction	-0.026917278	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License