pyrazosulfuron_CONF34_water

Title:	pyrazosulfuron_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426442
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_CONF34_water
S	1.880619	-0.940214	-1.487456
O	2.285858	-2.237434	-1.976075
O	1.963624	0.203246	-2.365966
O	2.102527	2.613497	1.580221
O	0.939752	1.793791	-0.152560
O	0.649896	-2.717932	0.455589
O	-2.872288	1.842333	-2.062644
O	-5.603314	-0.162358	1.107424
N	3.715116	-1.398283	0.527381
N	0.304448	-1.001478	-0.986813
N	4.250744	-0.859931	1.614085
N	-1.385351	-1.747338	0.425426
N	-2.099504	0.066634	-0.842653
N	-3.489991	-0.964111	0.763262
C	2.774077	-0.596254	-0.003638
C	2.704627	0.537694	0.795441
C	3.657647	0.301447	1.791242
C	4.178931	-2.711156	0.111931
C	1.816877	1.694942	0.670298
C	-0.093972	-1.878254	-0.010183
C	1.287256	3.799168	1.631816
C	-2.363210	-0.832172	0.088979
C	-0.017028	3.561404	2.357189
C	-3.073241	0.925869	-1.131987
C	-4.448074	-0.096452	0.467588
C	-4.301081	0.896053	-0.493466
C	-1.613623	1.888685	-2.733062
C	-5.787495	-1.165574	2.104041
H	3.926397	0.928430	2.625637
H	-0.331061	-0.230415	-1.234884
H	3.356391	-3.417759	0.080203
H	4.897216	-3.035932	0.856007
H	4.669818	-2.665548	-0.855434
H	1.121332	4.182805	0.624297
H	1.898315	4.522855	2.168086
H	-0.544374	4.511030	2.451418
H	-0.668999	2.870879	1.823075
H	0.152821	3.175311	3.362653
H	-5.089920	1.595940	-0.727246
H	-1.403995	0.958846	-3.261726
H	-1.698163	2.693009	-3.458309
H	-0.802252	2.116920	-2.043633
H	-5.707689	-2.168522	1.686111
H	-5.075672	-1.057531	2.921687
H	-6.793857	-1.017249	2.485180
H	-1.646953	-2.406043	1.147412

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	1.765868
S1	N10	1.654905
S1	O3	1.444358
S1	O2	1.444212
O4	C21	1.439842
O4	C19	1.324122
O5	C19	1.206737
O6	C20	1.214637
O7	C27	1.426831
O7	C24	1.321518
O8	C28	1.426047
O8	C25	1.322238
N9	C18	1.453051
N9	C15	1.345655
N9	N11	1.325762
N10	C20	1.371598
N10	H30	1.029538
N11	C17	1.316035
N12	C22	1.380918
N12	C20	1.369143
N12	H46	1.011727
N13	C24	1.330475
N13	C22	1.321110
N14	C25	1.325963
N14	C22	1.319735
C15	C16	1.388952
C16	C19	1.463893
C16	C17	1.398456
C17	H29	1.077752
C18	H33	1.085746
C18	H31	1.084835
C18	H32	1.084003
C21	C23	1.511243
C21	H34	1.090781
C21	H35	1.088440
C23	H38	1.090355
C23	H36	1.090304
C23	H37	1.089573
C24	C26	1.384265
C25	C26	1.389352
C26	H39	1.080168
C27	H40	1.089968
C27	H42	1.088911
C27	H41	1.086309
C28	H43	1.089467
C28	H44	1.089454
C28	H45	1.086293

Solvation input


CPCM Dielectric	-0.04208665Eh
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	-1797.80070457	Eh
Nuclear Repulsion	3095.71955413	Eh
Electronic Energy	-4893.52025871	Eh
One Electron Energy	-8620.72335363	Eh
Two Electron Energy	3727.20309492	Eh
Potential Energy	-3589.14613948	Eh
Kinetic Energy	1791.34543490	Eh
Virial Ratio	2.00360359
Dispersion correction	-0.025762548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05746	7.04387	-2.01358
y	11.01540	-9.69574	1.31966
z	10.10514	-8.19109	1.91404
μ [Debye]			7.81767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80070457	Eh
Final Single Point Energy	-1797.82646712
CPCM Dielectric	-0.04208665	Eh
Nuclear Repulsion	3095.71955413	Eh
Dispersion correction	-0.025762548	Eh

Report data

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