pyrazosulfuron_CONF25_gas

Title:	pyrazosulfuron_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426629
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_CONF25_gas
S	1.744572	-0.877049	1.491538
O	1.715599	0.320448	2.291821
O	2.194039	-2.127464	2.046663
O	2.189349	2.679554	-1.540679
O	0.733121	1.744918	-0.118749
O	0.635594	-2.782308	-0.488451
O	-3.090276	1.760214	1.768293
O	-5.696609	-0.517190	-1.325674
N	3.658238	-1.370872	-0.438179
N	0.198809	-1.040127	0.909756
N	4.268304	-0.846020	-1.490588
N	-1.437225	-1.892977	-0.501877
N	-2.242911	-0.050434	0.665252
N	-3.563919	-1.210346	-0.909642
C	2.691460	-0.561406	0.031551
C	2.678748	0.565018	-0.778525
C	3.697146	0.317577	-1.708245
C	4.073065	-2.691267	0.001268
C	1.759376	1.703975	-0.746617
C	-0.132040	-1.963503	-0.045843
C	1.383563	3.856156	-1.650487
C	-2.452286	-1.004242	-0.225223
C	1.606463	4.812396	-0.498398
C	-3.247935	0.789536	0.891685
C	-4.558128	-0.367787	-0.671446
C	-4.465572	0.678678	0.238158
C	-1.839007	1.890298	2.435062
C	-5.803252	-1.574275	-2.265438
H	4.020268	0.940811	-2.526027
H	-0.471987	-0.290064	1.110506
H	4.516406	-2.652340	0.992003
H	4.812500	-3.027378	-0.717179
H	3.225824	-3.369251	0.009897
H	0.329532	3.585405	-1.734123
H	1.690904	4.310686	-2.591647
H	1.274987	4.388494	0.447706
H	2.657496	5.085305	-0.408593
H	1.038105	5.726675	-0.672076
H	-5.282846	1.358768	0.422042
H	-1.024223	2.078205	1.736554
H	-1.951026	2.743498	3.098393
H	-1.604467	1.006648	3.030243
H	-5.075815	-1.474233	-3.071510
H	-5.669451	-2.549223	-1.796137
H	-6.807963	-1.503214	-2.673486
H	-1.662389	-2.583205	-1.202388

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	1.768556
S1	N10	1.659653
S1	O2	1.440587
S1	O3	1.440042
O4	C21	1.430294
O4	C19	1.329348
O5	C19	1.203783
O6	C20	1.206485
O7	C27	1.423790
O7	C24	1.317389
O8	C28	1.418435
O8	C25	1.321542
N9	C18	1.452115
N9	C15	1.345564
N9	N11	1.324845
N10	C20	1.369399
N10	H30	1.026091
N11	C17	1.314364
N12	C20	1.384359
N12	C22	1.377220
N12	H46	1.008875
N13	C24	1.329246
N13	C22	1.321565
N14	C25	1.324800
N14	C22	1.321604
C15	C16	1.387521
C16	C19	1.464065
C16	C17	1.400979
C17	H29	1.077774
C18	H31	1.086104
C18	H33	1.085152
C18	H32	1.084390
C21	C23	1.513733
C21	H34	1.091459
C21	H35	1.089421
C23	H38	1.090459
C23	H37	1.089594
C23	H36	1.088431
C24	C26	1.386372
C25	C26	1.389617
C26	H39	1.079015
C27	H42	1.090911
C27	H40	1.089539
C27	H41	1.086511
C28	H43	1.090378
C28	H44	1.090261
C28	H45	1.086737

Total SCF energy

	Value	Units
Total Energy	-1797.78160714	Eh
Nuclear Repulsion	3078.81873529	Eh
Electronic Energy	-4876.60034244	Eh
One Electron Energy	-8586.17330211	Eh
Two Electron Energy	3709.57295967	Eh
Potential Energy	-3589.20634535	Eh
Kinetic Energy	1791.42473821	Eh
Virial Ratio	2.00354850
Dispersion correction	-0.025491317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.09642	3.79071	-1.30570
y	13.31111	-12.40936	0.90175
z	-6.10007	4.93313	-1.16694
μ [Debye]			5.00661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78160714	Eh
Final Single Point Energy	-1797.80709846
Nuclear Repulsion	3078.81873529	Eh
Dispersion correction	-0.025491317	Eh

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