pyrazosulfuron_CONF48_gas

Title:	pyrazosulfuron_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426605
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_CONF48_gas
S	1.746131	-1.008023	1.347291
O	1.698892	0.089909	2.278668
O	2.224882	-2.303844	1.753668
O	2.105184	2.882728	-1.255164
O	0.671740	1.765640	0.054028
O	0.664064	-2.684975	-0.842842
O	-3.131362	1.487719	1.946797
O	-5.711805	-0.452426	-1.389317
N	3.646995	-1.241704	-0.642941
N	0.198416	-1.136091	0.759470
N	4.234303	-0.589639	-1.635152
N	-1.422569	-1.833307	-0.751346
N	-2.256271	-0.159559	0.630349
N	-3.564224	-1.148713	-1.066801
C	2.673101	-0.508604	-0.073291
C	2.631269	0.702478	-0.748765
C	3.641603	0.580967	-1.711677
C	4.088442	-2.596253	-0.362096
C	1.694584	1.814702	-0.578396
C	-0.116591	-1.938830	-0.304201
C	1.278497	4.049477	-1.231771
C	-2.452719	-1.004254	-0.366830
C	1.496238	4.880271	0.014714
C	-3.275455	0.627695	0.959416
C	-4.572230	-0.359338	-0.726652
C	-4.493828	0.573412	0.300375
C	-1.877064	1.564175	2.616529
C	-5.806847	-1.398843	-2.441546
H	3.942786	1.299315	-2.456476
H	-0.484437	-0.424907	1.044750
H	4.826244	-2.833857	-1.120430
H	3.252725	-3.285597	-0.425588
H	4.540455	-2.664229	0.623096
H	0.228586	3.770650	-1.336197
H	1.569278	4.608055	-2.120728
H	2.544480	5.155115	0.128765
H	0.916476	5.801094	-0.058511
H	1.175025	4.354630	0.912035
H	-5.322557	1.210757	0.567074
H	-1.616916	0.619939	3.096900
H	-1.073491	1.855139	1.940825
H	-2.001879	2.326593	3.380426
H	-5.082900	-1.200338	-3.232119
H	-5.659370	-2.418100	-2.083913
H	-6.813317	-1.296018	-2.837854
H	-1.637787	-2.437216	-1.530240

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	1.768261
S1	N10	1.660529
S1	O2	1.440538
S1	O3	1.439964
O4	C21	1.430127
O4	C19	1.329393
O5	C19	1.203568
O6	C20	1.206768
O7	C27	1.423956
O7	C24	1.317317
O8	C28	1.418423
O8	C25	1.321522
N9	C18	1.452086
N9	C15	1.345513
N9	N11	1.324614
N10	C20	1.369312
N10	H30	1.026380
N11	C17	1.314332
N12	C20	1.384432
N12	C22	1.377095
N12	H46	1.008812
N13	C24	1.329207
N13	C22	1.321540
N14	C25	1.324723
N14	C22	1.321466
C15	C16	1.387348
C16	C19	1.464051
C16	C17	1.400978
C17	H29	1.077711
C18	H33	1.086066
C18	H32	1.085196
C18	H31	1.084379
C21	C23	1.513722
C21	H34	1.091312
C21	H35	1.089407
C23	H37	1.090597
C23	H36	1.089660
C23	H38	1.088421
C24	C26	1.386259
C25	C26	1.389588
C26	H39	1.078948
C27	H40	1.090878
C27	H41	1.089479
C27	H42	1.086462
C28	H44	1.090200
C28	H43	1.090188
C28	H45	1.086561

Total SCF energy

	Value	Units
Total Energy	-1797.78153162	Eh
Nuclear Repulsion	3079.94254447	Eh
Electronic Energy	-4877.72407609	Eh
One Electron Energy	-8588.41744008	Eh
Two Electron Energy	3710.69336399	Eh
Potential Energy	-3589.21037355	Eh
Kinetic Energy	1791.42884193	Eh
Virial Ratio	2.00354616
Dispersion correction	-0.025529654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37223	4.04406	-1.32816
y	13.83642	-12.82909	1.00733
z	-4.55079	3.49528	-1.05551
μ [Debye]			5.01503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78153162	Eh
Final Single Point Energy	-1797.80706127
Nuclear Repulsion	3079.94254447	Eh
Dispersion correction	-0.025529654	Eh

Report data

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