pyrazosulfuron_CONF1_water

Title:	pyrazosulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426478
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_CONF1_water
S	1.794057	-0.848538	-1.403734
O	2.224910	-2.083482	-2.016625
O	1.841517	0.379455	-2.163844
O	2.315503	2.658037	1.599000
O	0.782997	1.707613	0.267670
O	0.581240	-2.833201	0.364015
O	-2.974233	1.879711	-1.789330
O	-5.795372	-0.572524	0.958606
N	3.652273	-1.455934	0.549927
N	0.224316	-0.990339	-0.910023
N	4.248695	-0.961187	1.624470
N	-1.483387	-1.921232	0.357331
N	-2.201981	-0.000200	-0.738333
N	-3.634809	-1.255823	0.655394
C	2.710165	-0.615037	0.083293
C	2.710160	0.499481	0.909535
C	3.701412	0.214561	1.852739
C	4.078461	-2.758565	0.066022
C	1.829057	1.669795	0.867692
C	-0.173672	-1.971996	-0.040738
C	1.544244	3.869505	1.710866
C	-2.478791	-1.009135	0.068605
C	1.689548	4.756733	0.498217
C	-3.190844	0.853873	-0.984799
C	-4.609232	-0.393289	0.402619
C	-4.449712	0.708323	-0.428746
C	-1.684592	2.042675	-2.377421
C	-5.997851	-1.693503	1.816523
H	4.019943	0.810560	2.692145
H	-0.428670	-0.215385	-1.094235
H	4.765514	-3.154191	0.805017
H	4.594521	-2.671398	-0.885245
H	3.232547	-3.429718	-0.028858
H	1.947063	4.360202	2.593930
H	0.499208	3.628384	1.907676
H	1.172781	5.696798	0.690570
H	2.735253	4.988733	0.297956
H	1.252045	4.315603	-0.395378
H	-5.252352	1.402380	-0.628591
H	-0.917352	2.204607	-1.621376
H	-1.416509	1.191850	-3.003656
H	-1.758091	2.928464	-3.001826
H	-7.031401	-1.627087	2.143958
H	-5.849356	-2.635578	1.290435
H	-5.343819	-1.658469	2.686754
H	-1.751291	-2.659709	0.994428

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	1.762108
S1	N10	1.651649
S1	O3	1.444987
S1	O2	1.444423
O4	C21	1.440489
O4	C19	1.322143
O5	C19	1.206523
O6	C20	1.214657
O7	C27	1.426738
O7	C24	1.321565
O8	C28	1.426048
O8	C25	1.322186
N9	C18	1.453495
N9	C15	1.346262
N9	N11	1.324816
N10	C20	1.370292
N10	H30	1.029990
N11	C17	1.316818
N12	C22	1.380620
N12	C20	1.369814
N12	H46	1.011441
N13	C24	1.329675
N13	C22	1.321258
N14	C25	1.325655
N14	C22	1.319679
C15	C16	1.387381
C16	C19	1.465513
C16	C17	1.397639
C17	H29	1.077627
C18	H32	1.085737
C18	H33	1.083983
C18	H31	1.083824
C21	C23	1.509571
C21	H35	1.090401
C21	H34	1.087588
C23	H36	1.089849
C23	H37	1.089691
C23	H38	1.088355
C24	C26	1.383882
C25	C26	1.389303
C26	H39	1.079761
C27	H41	1.089927
C27	H40	1.089258
C27	H42	1.086235
C28	H44	1.089185
C28	H45	1.089168
C28	H43	1.086209

Solvation input


CPCM Dielectric	-0.04139565Eh
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	-1797.80114283	Eh
Nuclear Repulsion	3074.04499447	Eh
Electronic Energy	-4871.84613730	Eh
One Electron Energy	-8577.52733552	Eh
Two Electron Energy	3705.68119822	Eh
Potential Energy	-3589.16970559	Eh
Kinetic Energy	1791.36856276	Eh
Virial Ratio	2.00359087
Dispersion correction	-0.025412885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04317	3.21485	-1.82832
y	13.20309	-11.93667	1.26642
z	5.48697	-3.79833	1.68864
μ [Debye]			7.09797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80114283	Eh
Final Single Point Energy	-1797.82655571
CPCM Dielectric	-0.04139565	Eh
Nuclear Repulsion	3074.04499447	Eh
Dispersion correction	-0.025412885	Eh

Report data

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