pyrazosulfuron_CONF78_gas

Title:	pyrazosulfuron_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426576
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_CONF78_gas
S	1.714538	-1.303474	1.198093
O	1.651459	-0.445582	2.353386
O	2.185075	-2.660048	1.307438
O	2.081364	3.063448	-0.500865
O	0.657537	1.693102	0.545367
O	0.670564	-2.443849	-1.328916
O	-3.185162	0.989709	2.270840
O	-5.705632	-0.150547	-1.457115
N	3.661496	-1.085384	-0.749189
N	0.178381	-1.286957	0.568663
N	4.264393	-0.228671	-1.560252
N	-1.421749	-1.639339	-1.077753
N	-2.282258	-0.318317	0.631337
N	-3.560733	-0.901706	-1.264876
C	2.668188	-0.499697	-0.055914
C	2.629565	0.829907	-0.450361
C	3.661554	0.927104	-1.392985
C	4.110583	-2.466144	-0.762116
C	1.681172	1.874875	-0.060669
C	-0.120205	-1.837297	-0.649135
C	1.227864	4.180957	-0.243381
C	-2.460620	-0.917809	-0.532890
C	1.864097	5.399027	-0.868538
C	-3.309928	0.373286	1.113506
C	-4.577287	-0.209917	-0.771662
C	-4.518621	0.466545	0.440624
C	-1.940479	0.919904	2.959228
C	-5.777463	-0.827406	-2.701533
H	3.972579	1.792757	-1.954660
H	-0.512209	-0.660844	0.998281
H	3.286384	-3.128905	-1.005063
H	4.532827	-2.749200	0.197584
H	4.874595	-2.525094	-1.529397
H	1.105674	4.310989	0.834352
H	0.236419	3.996085	-0.663562
H	1.972414	5.285515	-1.946804
H	1.236277	6.270968	-0.686653
H	2.846738	5.600718	-0.443412
H	-5.353895	1.026854	0.831324
H	-1.131260	1.362914	2.379863
H	-2.083000	1.487878	3.874338
H	-1.676930	-0.106974	3.216131
H	-6.779503	-0.641472	-3.078728
H	-5.044725	-0.445594	-3.413109
H	-5.624871	-1.901053	-2.588878
H	-1.624732	-2.054404	-1.974589

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	1.768626
S1	N10	1.660191
S1	O2	1.440368
S1	O3	1.440019
O4	C21	1.429541
O4	C19	1.329147
O5	C19	1.203391
O6	C20	1.206368
O7	C27	1.424074
O7	C24	1.317181
O8	C28	1.418405
O8	C25	1.321565
N9	C18	1.452014
N9	C15	1.345481
N9	N11	1.324864
N10	C20	1.369328
N10	H30	1.026403
N11	C17	1.314233
N12	C20	1.384528
N12	C22	1.377220
N12	H46	1.008859
N13	C24	1.329251
N13	C22	1.321601
N14	C25	1.324845
N14	C22	1.321481
C15	C16	1.387417
C16	C19	1.463990
C16	C17	1.401067
C17	H29	1.077762
C18	H32	1.086018
C18	H31	1.085163
C18	H33	1.084394
C21	C23	1.509738
C21	H35	1.092563
C21	H34	1.092404
C23	H37	1.089734
C23	H36	1.089622
C23	H38	1.089493
C24	C26	1.386509
C25	C26	1.389489
C26	H39	1.079016
C27	H42	1.090842
C27	H40	1.089384
C27	H41	1.086431
C28	H44	1.090425
C28	H45	1.090272
C28	H43	1.086707

Total SCF energy

	Value	Units
Total Energy	-1797.78202240	Eh
Nuclear Repulsion	3065.39762927	Eh
Electronic Energy	-4863.17965167	Eh
One Electron Energy	-8559.32776495	Eh
Two Electron Energy	3696.14811328	Eh
Potential Energy	-3589.20720053	Eh
Kinetic Energy	1791.42517813	Eh
Virial Ratio	2.00354848
Dispersion correction	-0.025038971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50420	3.21791	-1.28629
y	15.95826	-14.70123	1.25703
z	-5.96919	5.03834	-0.93085
μ [Debye]			5.14749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7820224	Eh
Final Single Point Energy	-1797.80706137
Nuclear Repulsion	3065.39762927	Eh
Dispersion correction	-0.025038971	Eh

Report data

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