pyrazosulfuron_CONF61_gas

Title:	pyrazosulfuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426590
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_CONF61_gas
S	1.781197	-0.912933	-1.488074
O	2.234976	-2.184551	-1.988844
O	1.783023	0.258388	-2.326495
O	2.226650	2.774702	1.369591
O	0.759756	1.790249	-0.001307
O	0.598873	-2.758891	0.505536
O	-3.039527	1.737147	-1.979013
O	-5.779788	-0.525067	1.007997
N	3.628097	-1.358728	0.517852
N	0.217729	-1.045978	-0.944364
N	4.215769	-0.799267	1.564827
N	-1.472428	-1.871453	0.419904
N	-2.232712	-0.050428	-0.809645
N	-3.622684	-1.203639	0.710102
C	2.689906	-0.554392	-0.014809
C	2.673895	0.606130	0.744750
C	3.658758	0.381853	1.715406
C	4.037856	-2.700256	0.142057
C	1.780405	1.761093	0.635340
C	-0.150225	-1.948909	0.017135
C	1.432459	3.963265	1.400586
C	-2.479502	-0.995789	0.080271
C	2.136772	4.963722	2.285101
C	-3.232531	0.776863	-1.098300
C	-4.610556	-0.373205	0.410981
C	-4.480761	0.662838	-0.505814
C	-1.755307	1.874852	-2.578828
C	-5.925957	-1.572409	1.953213
H	3.967622	1.034671	2.515443
H	-0.440837	-0.296499	-1.183259
H	4.513243	-2.703904	-0.834563
H	3.181954	-3.367118	0.130988
H	4.749269	-3.018303	0.896213
H	0.435108	3.733267	1.783149
H	1.311145	4.352385	0.387131
H	1.555775	5.884703	2.326597
H	2.245674	4.592140	3.303639
H	3.126190	5.210260	1.901326
H	-5.293508	1.332897	-0.739784
H	-1.842092	2.717036	-3.259742
H	-0.982531	2.083826	-1.839935
H	-1.477049	0.986294	-3.147292
H	-6.950809	-1.505291	2.308514
H	-5.760786	-2.551489	1.502637
H	-5.241572	-1.457375	2.794348
H	-1.726010	-2.551859	1.120324

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	1.767714
S1	N10	1.660649
S1	O3	1.440467
S1	O2	1.440034
O4	C21	1.429819
O4	C19	1.328782
O5	C19	1.203285
O6	C20	1.206546
O7	C27	1.424065
O7	C24	1.317213
O8	C28	1.418353
O8	C25	1.321588
N9	C18	1.452178
N9	C15	1.345692
N9	N11	1.324580
N10	C20	1.369363
N10	H30	1.025914
N11	C17	1.314526
N12	C20	1.384357
N12	C22	1.377075
N12	H46	1.008883
N13	C24	1.329425
N13	C22	1.321576
N14	C25	1.324759
N14	C22	1.321648
C15	C16	1.387082
C16	C19	1.464320
C16	C17	1.400867
C17	H29	1.077788
C18	H31	1.086183
C18	H32	1.085079
C18	H33	1.084442
C21	C23	1.509748
C21	H34	1.092686
C21	H35	1.092347
C23	H36	1.089718
C23	H37	1.089657
C23	H38	1.089501
C24	C26	1.386405
C25	C26	1.389512
C26	H39	1.079017
C27	H42	1.090924
C27	H41	1.089411
C27	H40	1.086485
C28	H45	1.090470
C28	H44	1.090366
C28	H43	1.086768

Total SCF energy

	Value	Units
Total Energy	-1797.78223093	Eh
Nuclear Repulsion	3060.18264924	Eh
Electronic Energy	-4857.96488017	Eh
One Electron Energy	-8548.90257074	Eh
Two Electron Energy	3690.93769057	Eh
Potential Energy	-3589.20512987	Eh
Kinetic Energy	1791.42289895	Eh
Virial Ratio	2.00354988
Dispersion correction	-0.024948860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10166	2.81761	-1.28405
y	13.73774	-12.78166	0.95607
z	9.74091	-8.56059	1.18033
μ [Debye]			5.05559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78223093	Eh
Final Single Point Energy	-1797.80717979
Nuclear Repulsion	3060.18264924	Eh
Dispersion correction	-0.024948860	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License