pyrazosulfuron_CONF94_gas

Title:	pyrazosulfuron_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426559
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_CONF94_gas
S	1.650932	-1.727288	0.450868
O	1.441847	-1.617956	1.871837
O	2.192667	-2.928784	-0.129311
O	1.890773	2.875700	1.374051
O	0.470533	1.148930	1.382730
O	0.887582	-1.349293	-2.387295
O	-3.438821	-0.378244	2.078556
O	-5.570095	0.649688	-1.915753
N	3.731459	-0.487951	-0.877185
N	0.173221	-1.390320	-0.225948
N	4.346042	0.673768	-1.044367
N	-1.260566	-0.810846	-1.958905
N	-2.332682	-0.609848	0.094443
N	-3.412353	-0.087560	-1.937900
C	2.652297	-0.370275	-0.082212
C	2.566143	0.964288	0.287064
C	3.664031	1.557075	-0.350220
C	4.260495	-1.644814	-1.577225
C	1.527399	1.633552	1.072241
C	0.009637	-1.203332	-1.572700
C	0.954517	3.676883	2.098918
C	-2.379140	-0.493024	-1.221049
C	1.561282	5.047941	2.274147
C	-3.432674	-0.282100	0.764994
C	-4.502686	0.233288	-1.257316
C	-4.583164	0.156948	0.127754
C	-2.256282	-0.809277	2.744364
C	-5.498390	0.741519	-3.329422
H	3.967186	2.591175	-0.332267
H	-0.585667	-1.093209	0.398355
H	4.631509	-2.389187	-0.878586
H	5.077717	-1.277310	-2.188041
H	3.495044	-2.087912	-2.205943
H	0.744094	3.213600	3.065588
H	0.010493	3.732028	1.551790
H	1.757748	5.524845	1.314300
H	0.869550	5.683568	2.826475
H	2.494687	5.004963	2.834350
H	-5.477140	0.421854	0.670800
H	-1.420799	-0.132891	2.567308
H	-2.502853	-0.809889	3.802485
H	-1.969898	-1.818843	2.446288
H	-4.725225	1.439849	-3.651049
H	-5.303524	-0.227744	-3.789146
H	-6.471197	1.105314	-3.649140
H	-1.363275	-0.681270	-2.954133

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	1.768726
S1	N10	1.659897
S1	O2	1.440425
S1	O3	1.440027
O4	C21	1.429651
O4	C19	1.328933
O5	C19	1.203423
O6	C20	1.206506
O7	C27	1.423899
O7	C24	1.317090
O8	C28	1.418462
O8	C25	1.321473
N9	C18	1.451987
N9	C15	1.345519
N9	N11	1.324860
N10	C20	1.369476
N10	H30	1.026616
N11	C17	1.314234
N12	C20	1.384419
N12	C22	1.377189
N12	H46	1.008870
N13	C24	1.329300
N13	C22	1.321486
N14	C25	1.324751
N14	C22	1.321289
C15	C16	1.387388
C16	C19	1.464038
C16	C17	1.401030
C17	H29	1.077770
C18	H31	1.086204
C18	H33	1.085144
C18	H32	1.084439
C21	C23	1.509526
C21	H35	1.092507
C21	H34	1.092410
C23	H37	1.089762
C23	H36	1.089653
C23	H38	1.089458
C24	C26	1.386530
C25	C26	1.389505
C26	H39	1.079012
C27	H42	1.090912
C27	H40	1.089440
C27	H41	1.086470
C28	H43	1.090364
C28	H44	1.090316
C28	H45	1.086701

Total SCF energy

	Value	Units
Total Energy	-1797.78207906	Eh
Nuclear Repulsion	3066.68097620	Eh
Electronic Energy	-4864.46305526	Eh
One Electron Energy	-8561.89307179	Eh
Two Electron Energy	3697.43001653	Eh
Potential Energy	-3589.21018745	Eh
Kinetic Energy	1791.42810839	Eh
Virial Ratio	2.00354687
Dispersion correction	-0.025068976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94884	3.66949	-1.27934
y	16.67602	-15.11994	1.55608
z	2.97117	-3.21656	-0.24539
μ [Debye]			5.15823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78207906	Eh
Final Single Point Energy	-1797.80714804
Nuclear Repulsion	3066.6809762	Eh
Dispersion correction	-0.025068976	Eh

Report data

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