pyrazosulfuron_CONF17_water

Title:	pyrazosulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426460
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_CONF17_water
S	1.832048	-1.853301	0.787267
O	1.744666	-1.544887	2.196104
O	2.350717	-3.135921	0.372493
O	1.417699	2.795802	0.147933
O	0.567788	1.051579	1.267525
O	0.908088	-1.945441	-1.977841
O	-3.005491	0.035382	2.517301
O	-4.833355	1.592344	-1.453298
N	3.874908	-0.802688	-0.740559
N	0.302326	-1.652091	0.190187
N	4.359648	0.328183	-1.234872
N	-1.120777	-1.053916	-1.548451
N	-2.066065	-0.550023	0.514290
N	-2.982305	0.251615	-1.507825
C	2.752942	-0.586497	-0.030852
C	2.500021	0.779183	-0.071054
C	3.545729	1.287110	-0.848981
C	4.571251	-2.040847	-1.048324
C	1.392610	1.528848	0.525937
C	0.083454	-1.581694	-1.164854
C	0.369891	3.668821	0.611210
C	-2.096541	-0.422699	-0.799797
C	-0.902201	3.502994	-0.186374
C	-2.998023	0.107320	1.198157
C	-3.916204	0.887860	-0.813298
C	-3.976677	0.862713	0.574783
C	-2.007167	-0.739897	3.178909
C	-4.785259	1.664141	-2.877045
H	3.735765	2.309330	-1.132636
H	-0.413145	-1.235782	0.804730
H	5.452708	-1.767823	-1.616848
H	3.947428	-2.693626	-1.650934
H	4.881023	-2.551044	-0.142053
H	0.776887	4.668941	0.478802
H	0.197698	3.514069	1.676628
H	-1.617021	4.262881	0.130073
H	-0.725108	3.636002	-1.253487
H	-1.366778	2.530389	-0.027168
H	-4.735505	1.394211	1.129710
H	-2.236307	-0.669342	4.238313
H	-2.043228	-1.786818	2.878394
H	-1.008642	-0.338170	3.008136
H	-5.617183	2.300461	-3.164861
H	-3.855424	2.111293	-3.227077
H	-4.909550	0.683459	-3.334646
H	-1.235379	-0.976423	-2.550989

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	1.766963
S1	N10	1.654400
S1	O2	1.444845
S1	O3	1.444358
O4	C21	1.440378
O4	C19	1.322380
O5	C19	1.207506
O6	C20	1.213788
O7	C27	1.426686
O7	C24	1.321125
O8	C28	1.426367
O8	C25	1.321765
N9	C18	1.453496
N9	C15	1.345076
N9	N11	1.325967
N10	C20	1.374408
N10	H30	1.030958
N11	C17	1.315643
N12	C22	1.382401
N12	C20	1.369624
N12	H46	1.012038
N13	C24	1.329782
N13	C22	1.320593
N14	C25	1.326402
N14	C22	1.319311
C15	C16	1.389484
C16	C19	1.464498
C16	C17	1.398809
C17	H29	1.077733
C18	H32	1.085548
C18	H33	1.085167
C18	H31	1.083849
C21	C23	1.510582
C21	H35	1.090282
C21	H34	1.087850
C23	H36	1.090199
C23	H37	1.089855
C23	H38	1.089559
C24	C26	1.384550
C25	C26	1.389625
C26	H39	1.079932
C27	H41	1.089795
C27	H42	1.089771
C27	H40	1.086195
C28	H44	1.089523
C28	H45	1.089304
C28	H43	1.086204

Solvation input


CPCM Dielectric	-0.04368145Eh
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	-1797.79968992	Eh
Nuclear Repulsion	3164.60312498	Eh
Electronic Energy	-4962.40281491	Eh
One Electron Energy	-8758.38987190	Eh
Two Electron Energy	3795.98705699	Eh
Potential Energy	-3589.16077528	Eh
Kinetic Energy	1791.36108536	Eh
Virial Ratio	2.00359425
Dispersion correction	-0.028578697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23182	8.21935	-2.01248
y	14.61954	-12.17758	2.44196
z	-3.07070	2.12714	-0.94356
μ [Debye]			8.39315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79968992	Eh
Final Single Point Energy	-1797.82826862
CPCM Dielectric	-0.04368145	Eh
Nuclear Repulsion	3164.60312498	Eh
Dispersion correction	-0.028578697	Eh

Report data

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