pyrazosulfuron_CONF53_gas

Title:	pyrazosulfuron_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426599
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_CONF53_gas
S	1.736607	-1.092211	1.260986
O	1.674369	-0.070201	2.274406
O	2.222938	-2.412186	1.569088
O	2.079394	2.989308	-1.033263
O	0.646543	1.759440	0.171467
O	0.681871	-2.598981	-1.062567
O	-3.161016	1.311116	2.025261
O	-5.707531	-0.374029	-1.470949
N	3.658417	-1.155895	-0.721484
N	0.194664	-1.185426	0.653882
N	4.249645	-0.424717	-1.654632
N	-1.412220	-1.773156	-0.917105
N	-2.266463	-0.220970	0.588163
N	-3.556809	-1.079555	-1.191493
C	2.671025	-0.477342	-0.109056
C	2.623972	0.781018	-0.691268
C	3.645501	0.742586	-1.649167
C	4.111040	-2.523597	-0.539596
C	1.674588	1.867973	-0.445168
C	-0.107950	-1.903946	-0.472107
C	1.241790	4.143297	-0.923879
C	-2.450839	-0.984261	-0.474782
C	1.437998	4.869980	0.389134
C	-3.292759	0.531452	0.971634
C	-4.572521	-0.326376	-0.796107
C	-4.506706	0.522243	0.302205
C	-1.912892	1.340006	2.709741
C	-5.790134	-1.234300	-2.595617
H	3.947752	1.517825	-2.334038
H	-0.495814	-0.505193	0.991442
H	3.283605	-3.213993	-0.665582
H	4.552674	-2.661871	0.442844
H	4.859851	-2.695222	-1.304866
H	0.195720	3.865595	-1.063650
H	1.537832	4.775327	-1.760106
H	2.481773	5.144514	0.537061
H	0.849222	5.787725	0.385897
H	1.112869	4.268793	1.236030
H	-5.341136	1.131335	0.613552
H	-1.645870	0.359634	3.106510
H	-1.107428	1.698396	2.069599
H	-2.051908	2.030188	3.537245
H	-5.065829	-0.965962	-3.365143
H	-5.633533	-2.277411	-2.320099
H	-6.796533	-1.109702	-2.986078
H	-1.618165	-2.315591	-1.742466

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	1.768676
S1	N10	1.659775
S1	O2	1.440624
S1	O3	1.440062
O4	C21	1.430117
O4	C19	1.329329
O5	C19	1.203700
O6	C20	1.206455
O7	C27	1.423784
O7	C24	1.317331
O8	C28	1.418368
O8	C25	1.321337
N9	C18	1.452088
N9	C15	1.345528
N9	N11	1.324740
N10	C20	1.369561
N10	H30	1.026364
N11	C17	1.314388
N12	C20	1.384287
N12	C22	1.377220
N12	H46	1.008895
N13	C24	1.329087
N13	C22	1.321537
N14	C25	1.324870
N14	C22	1.321335
C15	C16	1.387319
C16	C19	1.464024
C16	C17	1.400917
C17	H29	1.077682
C18	H32	1.085978
C18	H31	1.084974
C18	H33	1.084348
C21	C23	1.513463
C21	H34	1.091291
C21	H35	1.089210
C23	H37	1.090378
C23	H36	1.089366
C23	H38	1.088287
C24	C26	1.386322
C25	C26	1.389523
C26	H39	1.078983
C27	H40	1.090805
C27	H41	1.089494
C27	H42	1.086480
C28	H43	1.090318
C28	H44	1.090190
C28	H45	1.086657

Total SCF energy

	Value	Units
Total Energy	-1797.78146233	Eh
Nuclear Repulsion	3080.20613289	Eh
Electronic Energy	-4877.98759522	Eh
One Electron Energy	-8588.94959775	Eh
Two Electron Energy	3710.96200253	Eh
Potential Energy	-3589.21313182	Eh
Kinetic Energy	1791.43166949	Eh
Virial Ratio	2.00354454
Dispersion correction	-0.025535617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46860	4.13435	-1.33425
y	14.08658	-13.01087	1.07571
z	-3.45102	2.47559	-0.97543
μ [Debye]			5.01247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78146233	Eh
Final Single Point Energy	-1797.80699795
Nuclear Repulsion	3080.20613289	Eh
Dispersion correction	-0.025535617	Eh

Report data

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