pyrazosulfuron_CONF30_water

Title:	pyrazosulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426446
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_CONF30_water
S	1.866108	-0.960159	1.545949
O	1.892080	0.241420	2.349042
O	2.417254	-2.181980	2.084636
O	1.666188	2.479872	-1.633489
O	0.528396	1.533229	0.048378
O	0.694642	-2.908880	-0.277137
O	-2.865327	1.736572	1.986354
O	-5.247944	0.037263	-1.614186
N	3.634387	-1.360437	-0.537920
N	0.277448	-1.191737	1.147688
N	4.078693	-0.823083	-1.665084
N	-1.347768	-1.948847	-0.331499
N	-2.103720	-0.112909	0.875362
N	-3.301636	-0.973078	-0.966871
C	2.646074	-0.622227	-0.000284
C	2.444948	0.466859	-0.838053
C	3.378653	0.274346	-1.861033
C	4.227630	-2.609910	-0.090683
C	1.445189	1.533394	-0.735409
C	-0.073433	-2.073975	0.155539
C	0.740654	3.581139	-1.705624
C	-2.288396	-0.958404	-0.121680
C	0.978110	4.608877	-0.625344
C	-3.008575	0.850221	1.016573
C	-4.205290	-0.016628	-0.803100
C	-4.110734	0.954647	0.186092
C	-1.746687	1.631049	2.865840
C	-5.374058	-0.936128	-2.648859
H	3.557315	0.886238	-2.729964
H	-0.394614	-0.438561	1.361555
H	4.926122	-2.914628	-0.861524
H	3.468570	-3.376070	0.024262
H	4.767169	-2.475424	0.841742
H	-0.283226	3.206729	-1.682074
H	0.916945	4.012513	-2.688466
H	0.742180	4.231022	0.367846
H	2.009422	4.961060	-0.630757
H	0.334280	5.467985	-0.815368
H	-4.849391	1.733532	0.303158
H	-1.731171	0.674016	3.386862
H	-0.805941	1.780393	2.336612
H	-1.870919	2.427199	3.594171
H	-4.531310	-0.904011	-3.338273
H	-5.472423	-1.943048	-2.244750
H	-6.282873	-0.676523	-3.184220
H	-1.565950	-2.593412	-1.080136

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	1.764478
S1	N10	1.654110
S1	O2	1.445484
S1	O3	1.444573
O4	C21	1.440349
O4	C19	1.323332
O5	C19	1.206164
O6	C20	1.214172
O7	C27	1.426880
O7	C24	1.321595
O8	C28	1.426164
O8	C25	1.322079
N9	C18	1.453665
N9	C15	1.345648
N9	N11	1.325389
N10	C20	1.373252
N10	H30	1.031834
N11	C17	1.316360
N12	C22	1.381949
N12	C20	1.369961
N12	H46	1.011694
N13	C24	1.329031
N13	C22	1.320250
N14	C25	1.325974
N14	C22	1.319552
C15	C16	1.388675
C16	C19	1.465452
C16	C17	1.398340
C17	H29	1.077670
C18	H33	1.085636
C18	H32	1.084613
C18	H31	1.083946
C21	C23	1.509846
C21	H34	1.090444
C21	H35	1.087723
C23	H38	1.090272
C23	H37	1.089801
C23	H36	1.088514
C24	C26	1.383965
C25	C26	1.389538
C26	H39	1.079806
C27	H40	1.089778
C27	H41	1.089674
C27	H42	1.086165
C28	H44	1.089435
C28	H43	1.089288
C28	H45	1.086255

Solvation input


CPCM Dielectric	-0.04090549Eh
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	-1797.79888051	Eh
Nuclear Repulsion	3119.20342420	Eh
Electronic Energy	-4917.00230471	Eh
One Electron Energy	-8667.71187944	Eh
Two Electron Energy	3750.70957473	Eh
Potential Energy	-3589.16829808	Eh
Kinetic Energy	1791.36941757	Eh
Virial Ratio	2.00358913
Dispersion correction	-0.026354256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52557	4.47933	-2.04624
y	13.65248	-12.27785	1.37463
z	-6.87291	4.95129	-1.92163
μ [Debye]			7.94464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79888051	Eh
Final Single Point Energy	-1797.82523477
CPCM Dielectric	-0.04090549	Eh
Nuclear Repulsion	3119.2034242	Eh
Dispersion correction	-0.026354256	Eh

Report data

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