pyrazosulfuron_CONF62_gas

Title:	pyrazosulfuron_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426589
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_CONF62_gas
S	1.769675	-0.919083	-1.470022
O	2.209791	-2.197962	-1.964502
O	1.770294	0.245071	-2.318280
O	2.273202	2.792036	1.345373
O	0.783367	1.804390	0.001701
O	0.591827	-2.748381	0.542941
O	-3.051807	1.728798	-1.966499
O	-5.812448	-0.568835	0.974357
N	3.634647	-1.360105	0.520089
N	0.210975	-1.037661	-0.909474
N	4.236920	-0.795543	1.555935
N	-1.481305	-1.865677	0.450619
N	-2.243086	-0.050716	-0.786621
N	-3.643111	-1.222135	0.709789
C	2.696215	-0.554060	-0.009683
C	2.696170	0.613174	0.739649
C	3.690360	0.391116	1.701193
C	4.031866	-2.707327	0.151391
C	1.809822	1.773480	0.628692
C	-0.157482	-1.939979	0.052258
C	1.490492	3.988285	1.369529
C	-2.493030	-1.000941	0.097218
C	2.210295	4.991374	2.238398
C	-3.247777	0.765240	-1.090020
C	-4.635612	-0.402576	0.396409
C	-4.503780	0.635677	-0.517649
C	-1.759291	1.882859	-2.544249
C	-5.961933	-1.618735	1.916183
H	4.012187	1.048790	2.492075
H	-0.446979	-0.288533	-1.150650
H	4.491617	-2.723287	-0.832401
H	3.172770	-3.370021	0.160441
H	4.753542	-3.021485	0.897235
H	0.493953	3.771822	1.761768
H	1.365337	4.367854	0.352966
H	2.322116	4.629931	3.260186
H	3.199540	5.223628	1.845589
H	1.638803	5.918539	2.273453
H	-5.320710	1.296161	-0.763866
H	-1.459566	0.998226	-3.107735
H	-1.844991	2.723976	-3.226562
H	-1.001974	2.101308	-1.792276
H	-5.295343	-1.494545	2.770139
H	-6.994105	-1.566119	2.252087
H	-5.774632	-2.595128	1.468677
H	-1.736556	-2.548436	1.148130

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	1.767571
S1	N10	1.660669
S1	O3	1.440415
S1	O2	1.440050
O4	C21	1.429766
O4	C19	1.328837
O5	C19	1.203197
O6	C20	1.206544
O7	C27	1.424123
O7	C24	1.317218
O8	C28	1.418334
O8	C25	1.321593
N9	C18	1.452146
N9	C15	1.345742
N9	N11	1.324553
N10	C20	1.369258
N10	H30	1.025798
N11	C17	1.314529
N12	C20	1.384456
N12	C22	1.377043
N12	H46	1.008878
N13	C24	1.329375
N13	C22	1.321579
N14	C25	1.324742
N14	C22	1.321687
C15	C16	1.387059
C16	C19	1.464320
C16	C17	1.400818
C17	H29	1.077776
C18	H31	1.086035
C18	H32	1.085030
C18	H33	1.084341
C21	C23	1.509714
C21	H34	1.092610
C21	H35	1.092308
C23	H38	1.089710
C23	H36	1.089585
C23	H37	1.089425
C24	C26	1.386340
C25	C26	1.389551
C26	H39	1.078998
C27	H40	1.090838
C27	H42	1.089363
C27	H41	1.086450
C28	H43	1.090416
C28	H45	1.090269
C28	H44	1.086729

Total SCF energy

	Value	Units
Total Energy	-1797.78224869	Eh
Nuclear Repulsion	3057.26079736	Eh
Electronic Energy	-4855.04304605	Eh
One Electron Energy	-8543.06218018	Eh
Two Electron Energy	3688.01913413	Eh
Potential Energy	-3589.20619831	Eh
Kinetic Energy	1791.42394962	Eh
Virial Ratio	2.00354930
Dispersion correction	-0.024894103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92459	2.65356	-1.27102
y	13.78215	-12.82329	0.95886
z	9.54060	-8.37423	1.16637
μ [Debye]			5.01664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78224869	Eh
Final Single Point Energy	-1797.80714279
Nuclear Repulsion	3057.26079736	Eh
Dispersion correction	-0.024894103	Eh

Report data

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