pyrazosulfuron_CONF30_gas

Title:	pyrazosulfuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426623
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_CONF30_gas
S	1.763655	-0.919881	1.458261
O	1.734838	0.254054	2.292697
O	2.234663	-2.180660	1.970299
O	2.106942	2.715014	-1.497122
O	0.692674	1.731783	-0.065804
O	0.646831	-2.774483	-0.564113
O	-3.078675	1.688928	1.848317
O	-5.669598	-0.454348	-1.352091
N	3.654610	-1.335041	-0.511791
N	0.210413	-1.083160	0.895665
N	4.240224	-0.775001	-1.559959
N	-1.428149	-1.890265	-0.539477
N	-2.232707	-0.086698	0.688227
N	-3.546218	-1.178221	-0.940868
C	2.683369	-0.552516	-0.007185
C	2.641205	0.593390	-0.788369
C	3.648780	0.384871	-1.739218
C	4.094301	-2.660199	-0.113481
C	1.706517	1.717712	-0.714703
C	-0.121305	-1.973550	-0.090502
C	1.281700	3.880819	-1.570432
C	-2.439855	-1.005258	-0.239077
C	1.509762	4.818821	-0.404636
C	-3.233830	0.752128	0.935164
C	-4.536731	-0.337574	-0.681638
C	-4.445493	0.674596	0.265995
C	-1.832858	1.787372	2.530611
C	-5.772863	-1.473739	-2.332915
H	3.949165	1.033280	-2.545953
H	-0.462963	-0.343121	1.123743
H	4.828616	-2.966078	-0.850417
H	3.257127	-3.350652	-0.112038
H	4.550341	-2.641485	0.872060
H	0.230671	3.595178	-1.641097
H	1.565613	4.357248	-2.508066
H	1.199189	4.373381	0.538560
H	2.558246	5.104740	-0.326426
H	0.926342	5.728105	-0.552601
H	-5.259329	1.354042	0.466550
H	-1.609585	0.881765	3.096318
H	-1.010710	1.994486	1.846458
H	-1.945857	2.617422	3.222489
H	-5.036531	-1.347479	-3.127055
H	-5.649950	-2.466875	-1.900416
H	-6.772732	-1.380532	-2.748252
H	-1.653155	-2.553785	-1.265403

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	1.768718
S1	N10	1.660041
S1	O2	1.440568
S1	O3	1.439998
O4	C21	1.430210
O4	C19	1.329335
O5	C19	1.203805
O6	C20	1.206579
O7	C27	1.423825
O7	C24	1.317390
O8	C28	1.418393
O8	C25	1.321564
N9	C18	1.451903
N9	C15	1.345467
N9	N11	1.324856
N10	C20	1.369437
N10	H30	1.026213
N11	C17	1.314246
N12	C20	1.384325
N12	C22	1.377326
N12	H46	1.008888
N13	C24	1.329231
N13	C22	1.321573
N14	C25	1.324765
N14	C22	1.321539
C15	C16	1.387489
C16	C19	1.463956
C16	C17	1.401000
C17	H29	1.077723
C18	H33	1.086100
C18	H32	1.085167
C18	H31	1.084369
C21	C23	1.513585
C21	H34	1.091442
C21	H35	1.089380
C23	H38	1.090445
C23	H37	1.089580
C23	H36	1.088343
C24	C26	1.386335
C25	C26	1.389540
C26	H39	1.078980
C27	H40	1.090871
C27	H41	1.089444
C27	H42	1.086484
C28	H43	1.090314
C28	H44	1.090175
C28	H45	1.086706

Total SCF energy

	Value	Units
Total Energy	-1797.78152077	Eh
Nuclear Repulsion	3082.24180405	Eh
Electronic Energy	-4880.02332483	Eh
One Electron Energy	-8593.01237698	Eh
Two Electron Energy	3712.98905216	Eh
Potential Energy	-3589.20930393	Eh
Kinetic Energy	1791.42778316	Eh
Virial Ratio	2.00354675
Dispersion correction	-0.025561514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33544	4.01284	-1.32260
y	13.51121	-12.57286	0.93835
z	-5.83955	4.69388	-1.14568
μ [Debye]			5.04682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78152077	Eh
Final Single Point Energy	-1797.80708229
Nuclear Repulsion	3082.24180405	Eh
Dispersion correction	-0.025561514	Eh

Report data

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