pyrazosulfuron_CONF16_water

Title:	pyrazosulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426461
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_CONF16_water
S	1.654779	-0.617557	1.576452
O	1.636227	0.724416	2.114248
O	2.037231	-1.721078	2.426911
O	2.664352	2.598309	-1.475682
O	0.826190	1.646532	-0.613645
O	0.562399	-2.901957	0.096663
O	-3.068807	2.122966	1.085501
O	-5.765610	-0.839516	-1.257255
N	3.631842	-1.537278	-0.131739
N	0.130678	-0.860217	0.989583
N	4.350241	-1.178486	-1.184391
N	-1.496438	-2.022753	-0.185706
N	-2.259721	0.072950	0.470583
N	-3.627032	-1.439794	-0.717694
C	2.694036	-0.614279	0.155725
C	2.829489	0.410217	-0.767523
C	3.889198	-0.007084	-1.576152
C	3.944895	-2.792894	0.529049
C	1.991077	1.604135	-0.924587
C	-0.212417	-1.987354	0.291506
C	1.972812	3.842910	-1.704695
C	-2.500771	-1.077041	-0.134015
C	1.836427	4.658092	-0.439762
C	-3.252630	0.957546	0.489971
C	-4.606828	-0.546793	-0.691837
C	-4.481430	0.700661	-0.092477
C	-1.808452	2.400528	1.694897
C	-5.932943	-2.113540	-1.875923
H	4.311587	0.488986	-2.434850
H	-0.539352	-0.075186	0.991590
H	4.641282	-3.319897	-0.113093
H	3.051937	-3.394042	0.653265
H	4.413939	-2.618451	1.492974
H	1.002992	3.651510	-2.165050
H	2.592718	4.363457	-2.431399
H	1.170556	4.192744	0.285609
H	2.804911	4.824179	0.031749
H	1.419753	5.633064	-0.693774
H	-5.287767	1.418902	-0.079281
H	-1.902621	3.394513	2.122905
H	-1.582777	1.693233	2.493169
H	-1.002586	2.404839	0.962182
H	-6.947205	-2.118057	-2.264783
H	-5.233663	-2.257348	-2.698750
H	-5.820533	-2.926829	-1.159838
H	-1.730041	-2.870512	-0.685637

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	1.760264
S1	N10	1.651116
S1	O2	1.445842
S1	O3	1.444752
O4	C21	1.442119
O4	C19	1.321131
O5	C19	1.206418
O6	C20	1.214414
O7	C27	1.427200
O7	C24	1.321609
O8	C28	1.426144
O8	C25	1.322180
N9	C18	1.453002
N9	C15	1.346864
N9	N11	1.323973
N10	C20	1.369476
N10	H30	1.032094
N11	C17	1.318416
N12	C22	1.380481
N12	C20	1.370290
N12	H46	1.011532
N13	C24	1.329945
N13	C22	1.321410
N14	C25	1.325941
N14	C22	1.319369
C15	C16	1.385758
C16	C19	1.467325
C16	C17	1.396784
C17	H29	1.077896
C18	H33	1.086087
C18	H31	1.083990
C18	H32	1.083597
C21	C23	1.511019
C21	H34	1.090464
C21	H35	1.087820
C23	H38	1.090280
C23	H37	1.089894
C23	H36	1.089080
C24	C26	1.383902
C25	C26	1.389640
C26	H39	1.079918
C27	H41	1.090153
C27	H42	1.089179
C27	H40	1.086308
C28	H45	1.089428
C28	H44	1.089366
C28	H43	1.086260

Solvation input


CPCM Dielectric	-0.04087515Eh
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	-1797.80041879	Eh
Nuclear Repulsion	3073.31226398	Eh
Electronic Energy	-4871.11268277	Eh
One Electron Energy	-8576.06247300	Eh
Two Electron Energy	3704.94979023	Eh
Potential Energy	-3589.15745127	Eh
Kinetic Energy	1791.35703248	Eh
Virial Ratio	2.00359693
Dispersion correction	-0.025664558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29481	2.64788	-1.64693
y	12.26749	-11.20403	1.06347
z	-5.83088	4.06279	-1.76810
μ [Debye]			6.71030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80041879	Eh
Final Single Point Energy	-1797.82608335
CPCM Dielectric	-0.04087515	Eh
Nuclear Repulsion	3073.31226398	Eh
Dispersion correction	-0.025664558	Eh

Report data

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