pyrazosulfuron_CONF94_water

Title:	pyrazosulfuron_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426389
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF94_water
S	1.836217	-2.068650	0.444621
O	1.676448	-2.105777	1.879851
O	2.455759	-3.184983	-0.229304
O	0.868530	2.507423	0.474524
O	0.372416	0.605924	1.542321
O	1.003116	-1.573438	-2.316712
O	-3.065341	-0.734263	2.383972
O	-4.503910	2.103188	-0.992151
N	3.869826	-0.563847	-0.663999
N	0.318450	-1.807614	-0.164342
N	4.259577	0.679611	-0.907215
N	-1.020902	-0.750367	-1.746078
N	-2.061752	-0.794603	0.328590
N	-2.770248	0.664117	-1.386232
C	2.690372	-0.591021	-0.018271
C	2.293448	0.727569	0.163166
C	3.320990	1.468453	-0.429249
C	4.708986	-1.653951	-1.131229
C	1.084678	1.247198	0.806954
C	0.153599	-1.399453	-1.468627
C	-0.302909	3.151395	1.009439
C	-1.992827	-0.275841	-0.883198
C	-0.362932	4.542519	0.435662
C	-2.971340	-0.276944	1.148562
C	-3.690811	1.152669	-0.565117
C	-3.840261	0.723482	0.748023
C	-2.153698	-1.738452	2.826431
C	-4.348604	2.609888	-2.315515
H	3.416028	2.539335	-0.505675
H	-0.439150	-1.580036	0.497537
H	4.982389	-2.314421	-0.314622
H	5.608479	-1.203859	-1.535165
H	4.210213	-2.215581	-1.915259
H	-0.243375	3.175013	2.098549
H	-1.191046	2.576906	0.735173
H	-0.422004	4.527434	-0.652715
H	-1.255915	5.041155	0.811016
H	0.500830	5.137884	0.731104
H	-4.583769	1.141958	1.410208
H	-1.126455	-1.373961	2.826102
H	-2.442686	-1.966887	3.848202
H	-2.225398	-2.645123	2.226282
H	-3.365877	3.057083	-2.463262
H	-4.509782	1.837324	-3.066252
H	-5.109111	3.377756	-2.424888
H	-1.085469	-0.405508	-2.695102

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.768400
S1	N10	1.656077
S1	O2	1.444572
S1	O3	1.443678
O4	C21	1.439828
O4	C19	1.321135
O5	C19	1.208021
O6	C20	1.212930
O7	C27	1.426625
O7	C24	1.320687
O8	C28	1.425537
O8	C25	1.321732
N9	C18	1.452866
N9	C15	1.344922
N9	N11	1.325612
N10	C20	1.376565
N10	H30	1.031423
N11	C17	1.315929
N12	C22	1.383609
N12	C20	1.370308
N12	H46	1.011802
N13	C24	1.329539
N13	C22	1.319960
N14	C25	1.326781
N14	C22	1.319450
C15	C16	1.388938
C16	C19	1.464787
C16	C17	1.398466
C17	H29	1.077804
C18	H33	1.085774
C18	H31	1.085273
C18	H32	1.083898
C21	C23	1.506004
C21	H35	1.092724
C21	H34	1.090992
C23	H36	1.090083
C23	H38	1.089876
C23	H37	1.089471
C24	C26	1.384308
C25	C26	1.389559
C26	H39	1.080007
C27	H40	1.089992
C27	H42	1.089666
C27	H41	1.086146
C28	H43	1.089755
C28	H44	1.089238
C28	H45	1.086257

Solvation input


CPCM Dielectric	-0.04475420Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.79850978	Eh
Nuclear Repulsion	3176.43387665	Eh
Electronic Energy	-4974.23238643	Eh
One Electron Energy	-8781.80913180	Eh
Two Electron Energy	3807.57674536	Eh
Potential Energy	-3589.16258212	Eh
Kinetic Energy	1791.36407234	Eh
Virial Ratio	2.00359192
Dispersion correction	-0.028619296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83769	6.78862	-2.04908
y	17.77587	-15.11704	2.65883
z	-0.28355	-0.23192	-0.51547
μ [Debye]			8.63232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79850978	Eh
Final Single Point Energy	-1797.82712908
CPCM Dielectric	-0.0447542	Eh
Nuclear Repulsion	3176.43387665	Eh
Dispersion correction	-0.028619296	Eh

Report data

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