pyrazosulfuron_CONF6_gas

Title:	pyrazosulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426592
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_CONF6_gas
S	1.718591	-0.820787	1.576055
O	1.684348	0.414578	2.316279
O	2.144539	-2.046689	2.200023
O	2.288565	2.599036	-1.585742
O	0.773268	1.737657	-0.178998
O	0.631236	-2.803333	-0.340488
O	-3.093711	1.861023	1.646236
O	-5.687004	-0.562857	-1.346618
N	3.659608	-1.428729	-0.292328
N	0.182263	-0.998301	0.971457
N	4.298766	-0.959108	-1.353247
N	-1.434288	-1.901259	-0.431215
N	-2.244530	-0.002929	0.638428
N	-3.558084	-1.237787	-0.884442
C	2.697773	-0.584285	0.123175
C	2.720318	0.506852	-0.733462
C	3.752378	0.203722	-1.630885
C	4.045568	-2.734326	0.212544
C	1.818434	1.659858	-0.770739
C	-0.137663	-1.959607	0.050593
C	1.501356	3.778109	-1.774111
C	-2.450271	-0.999692	-0.204318
C	1.698501	4.783017	-0.659348
C	-3.248887	0.849242	0.816950
C	-4.551450	-0.381991	-0.695236
C	-4.462158	0.708946	0.161100
C	-1.844700	2.020713	2.311104
C	-5.794138	-1.672186	-2.224085
H	4.101429	0.786161	-2.467826
H	-0.485646	-0.234452	1.125083
H	4.478027	-2.656933	1.205940
H	4.787269	-3.115884	-0.480494
H	3.186506	-3.396644	0.241699
H	0.447389	3.515213	-1.880168
H	1.844668	4.186476	-2.723988
H	1.324219	4.409679	0.292048
H	2.750206	5.042546	-0.542048
H	1.154150	5.697607	-0.896915
H	-5.279381	1.398526	0.305492
H	-1.957271	2.905448	2.931617
H	-1.614435	1.166734	2.949784
H	-1.026621	2.172333	1.607742
H	-6.794354	-1.616816	-2.645361
H	-5.058248	-1.626194	-3.027258
H	-5.673739	-2.618874	-1.696705
H	-1.654415	-2.623244	-1.100620

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	1.767934
S1	N10	1.660528
S1	O2	1.440566
S1	O3	1.440001
O4	C21	1.430173
O4	C19	1.329402
O5	C19	1.203571
O6	C20	1.206658
O7	C27	1.423931
O7	C24	1.317382
O8	C28	1.418463
O8	C25	1.321550
N9	C18	1.452048
N9	C15	1.345680
N9	N11	1.324619
N10	C20	1.369106
N10	H30	1.026240
N11	C17	1.314457
N12	C20	1.384478
N12	C22	1.377144
N12	H46	1.008871
N13	C24	1.329210
N13	C22	1.321396
N14	C25	1.324750
N14	C22	1.321555
C15	C16	1.387413
C16	C19	1.464311
C16	C17	1.400858
C17	H29	1.077749
C18	H31	1.086207
C18	H33	1.085128
C18	H32	1.084439
C21	C23	1.513738
C21	H34	1.091425
C21	H35	1.089446
C23	H38	1.090519
C23	H37	1.089586
C23	H36	1.088404
C24	C26	1.386308
C25	C26	1.389758
C26	H39	1.078992
C27	H41	1.090969
C27	H42	1.089477
C27	H40	1.086492
C28	H45	1.090341
C28	H44	1.090292
C28	H43	1.086725

Total SCF energy

	Value	Units
Total Energy	-1797.78164556	Eh
Nuclear Repulsion	3077.40226554	Eh
Electronic Energy	-4875.18391110	Eh
One Electron Energy	-8583.34247415	Eh
Two Electron Energy	3708.15856304	Eh
Potential Energy	-3589.20709343	Eh
Kinetic Energy	1791.42544787	Eh
Virial Ratio	2.00354812
Dispersion correction	-0.025479289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82625	3.55088	-1.27537
y	13.01457	-12.16528	0.84929
z	-6.71662	5.49542	-1.22120
μ [Debye]			4.98038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78164556	Eh
Final Single Point Energy	-1797.80712485
Nuclear Repulsion	3077.40226554	Eh
Dispersion correction	-0.025479289	Eh

Report data

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