pyrazosulfuron_CONF55_water

Title:	pyrazosulfuron_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426430
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_CONF55_water
S	1.807534	-0.916477	-1.480860
O	2.272516	-2.181300	-2.002021
O	1.843699	0.254507	-2.327089
O	2.064725	2.703039	1.474664
O	0.736211	1.745756	-0.049854
O	0.630943	-2.774211	0.433751
O	-2.991453	1.710599	-2.055949
O	-5.686054	-0.375872	1.093548
N	3.637921	-1.354543	0.539782
N	0.233854	-1.058030	-0.996361
N	4.179399	-0.796837	1.613472
N	-1.439070	-1.876187	0.391791
N	-2.191259	-0.066221	-0.857380
N	-3.559779	-1.138382	0.739165
C	2.684400	-0.567394	0.008025
C	2.613543	0.576766	0.791097
C	3.579709	0.363192	1.778998
C	4.115007	-2.666603	0.132575
C	1.703428	1.717902	0.672841
C	-0.138835	-1.957985	-0.031267
C	1.236730	3.881828	1.507473
C	-2.435952	-0.978415	0.066395
C	1.882953	4.870910	2.440873
C	-3.177710	0.781121	-1.134954
C	-4.532079	-0.282975	0.454808
C	-4.402991	0.723992	-0.494103
C	-1.739178	1.771921	-2.738032
C	-5.857292	-1.397510	2.074171
H	3.848988	1.003101	2.603250
H	-0.436533	-0.315758	-1.245785
H	4.813226	-2.991946	0.895181
H	4.631105	-2.615700	-0.821239
H	3.294672	-3.373684	0.076561
H	0.237302	3.611547	1.852731
H	1.150002	4.294131	0.501261
H	2.873557	5.164642	2.094492
H	1.266359	5.768136	2.483687
H	1.967373	4.477253	3.453249
H	-5.203435	1.413765	-0.716832
H	-0.920812	1.994042	-2.054378
H	-1.531598	0.850084	-3.281557
H	-1.833772	2.586519	-3.450295
H	-6.862927	-1.262855	2.462164
H	-5.772418	-2.392155	1.638055
H	-5.142374	-1.298171	2.889931
H	-1.683195	-2.548224	1.107690

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	1.762819
S1	N10	1.652648
S1	O3	1.445204
S1	O2	1.444851
O4	C21	1.440901
O4	C19	1.320587
O5	C19	1.207714
O6	C20	1.214506
O7	C27	1.427302
O7	C24	1.321686
O8	C28	1.426425
O8	C25	1.322224
N9	C18	1.454280
N9	C15	1.345946
N9	N11	1.325536
N10	C20	1.371212
N10	H30	1.030824
N11	C17	1.316318
N12	C22	1.380453
N12	C20	1.369774
N12	H46	1.011801
N13	C24	1.329707
N13	C22	1.321110
N14	C25	1.325876
N14	C22	1.319544
C15	C16	1.388281
C16	C19	1.464406
C16	C17	1.398227
C17	H29	1.077676
C18	H32	1.085684
C18	H33	1.084459
C18	H31	1.083940
C21	C23	1.505697
C21	H34	1.091380
C21	H35	1.090861
C23	H36	1.089750
C23	H37	1.089512
C23	H38	1.089494
C24	C26	1.383932
C25	C26	1.389632
C26	H39	1.079864
C27	H41	1.090088
C27	H40	1.089240
C27	H42	1.086203
C28	H44	1.089367
C28	H45	1.089238
C28	H43	1.086265

Solvation input


CPCM Dielectric	-0.04285790Eh
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	-1797.80247460	Eh
Nuclear Repulsion	3068.53409235	Eh
Electronic Energy	-4866.33656695	Eh
One Electron Energy	-8566.47978258	Eh
Two Electron Energy	3700.14321563	Eh
Potential Energy	-3589.15677940	Eh
Kinetic Energy	1791.35430480	Eh
Virial Ratio	2.00359961
Dispersion correction	-0.025030242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75070	2.85190	-1.89880
y	13.63113	-12.32939	1.30174
z	10.06052	-8.21923	1.84129
μ [Debye]			7.49306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.8024746	Eh
Final Single Point Energy	-1797.82750485
CPCM Dielectric	-0.0428579	Eh
Nuclear Repulsion	3068.53409235	Eh
Dispersion correction	-0.025030242	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License