pyrazosulfuron_CONF59_water

Title:	pyrazosulfuron_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426426
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_CONF59_water
S	1.681488	-1.069937	1.476571
O	1.648762	0.004594	2.441971
O	2.101649	-2.386836	1.896617
O	2.245434	2.875284	-0.955684
O	0.746664	1.748051	0.264459
O	0.653973	-2.717888	-0.702577
O	-3.151206	1.511380	1.955911
O	-5.648230	-0.318127	-1.500699
N	3.664854	-1.311682	-0.431966
N	0.152863	-1.143662	0.853123
N	4.299058	-0.643557	-1.384625
N	-1.420163	-1.828914	-0.711380
N	-2.262674	-0.143269	0.649497
N	-3.531694	-1.086171	-1.103276
C	2.680241	-0.572166	0.111427
C	2.689331	0.658123	-0.531337
C	3.730591	0.541807	-1.456847
C	4.091388	-2.671201	-0.144327
C	1.786638	1.796392	-0.347419
C	-0.149544	-1.949473	-0.213543
C	1.442679	4.069924	-0.897128
C	-2.446354	-0.974437	-0.361127
C	2.202581	5.169045	-1.591550
C	-3.275303	0.665193	0.948484
C	-4.529941	-0.269197	-0.796796
C	-4.464911	0.651926	0.241455
C	-1.933616	1.532537	2.699916
C	-5.753897	-1.252551	-2.572729
H	4.073429	1.268286	-2.175308
H	-0.537074	-0.427459	1.125323
H	4.844949	-2.922464	-0.881973
H	3.260632	-3.362122	-0.235893
H	4.528641	-2.741748	0.846820
H	1.249798	4.328301	0.145117
H	0.484041	3.885748	-1.385268
H	3.152920	5.375040	-1.099430
H	2.393274	4.931749	-2.637837
H	1.607721	6.081295	-1.560406
H	-5.286304	1.310059	0.482778
H	-1.093082	1.845532	2.082077
H	-2.084562	2.265683	3.487022
H	-1.722309	0.565198	3.155636
H	-5.673511	-2.280283	-2.220533
H	-6.741294	-1.097900	-2.998400
H	-5.001727	-1.073745	-3.340116
H	-1.615867	-2.435100	-1.497279

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	1.763208
S1	N10	1.652518
S1	O2	1.444882
S1	O3	1.444713
O4	C21	1.440489
O4	C19	1.320791
O5	C19	1.207592
O6	C20	1.214601
O7	C27	1.427066
O7	C24	1.321492
O8	C28	1.426030
O8	C25	1.322287
N9	C18	1.453602
N9	C15	1.345965
N9	N11	1.325204
N10	C20	1.370605
N10	H30	1.031044
N11	C17	1.316609
N12	C22	1.380535
N12	C20	1.369981
N12	H46	1.011632
N13	C24	1.329820
N13	C22	1.321340
N14	C25	1.325848
N14	C22	1.319558
C15	C16	1.388106
C16	C19	1.464355
C16	C17	1.397970
C17	H29	1.077727
C18	H33	1.085606
C18	H32	1.084395
C18	H31	1.084024
C21	C23	1.505902
C21	H35	1.091416
C21	H34	1.090980
C23	H36	1.089844
C23	H37	1.089674
C23	H38	1.089508
C24	C26	1.383920
C25	C26	1.389483
C26	H39	1.079844
C27	H42	1.089989
C27	H40	1.089123
C27	H41	1.086197
C28	H43	1.089375
C28	H45	1.089318
C28	H44	1.086308

Solvation input


CPCM Dielectric	-0.04244889Eh
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	-1797.80246895	Eh
Nuclear Repulsion	3063.85618094	Eh
Electronic Energy	-4861.65864989	Eh
One Electron Energy	-8557.11930016	Eh
Two Electron Energy	3695.46065027	Eh
Potential Energy	-3589.15959237	Eh
Kinetic Energy	1791.35712342	Eh
Virial Ratio	2.00359802
Dispersion correction	-0.024956265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66828	1.93389	-1.73439
y	14.75360	-13.25248	1.50112
z	-8.34372	6.58189	-1.76183
μ [Debye]			7.35169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80246895	Eh
Final Single Point Energy	-1797.82742522
CPCM Dielectric	-0.04244889	Eh
Nuclear Repulsion	3063.85618094	Eh
Dispersion correction	-0.024956265	Eh

Report data

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