propyrisulfuron_CONF167_gas

Title:	propyrisulfuron_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF167_gas
Cl	-1.898469	-1.614845	1.350459
S	-0.767298	-0.284922	-1.639571
O	-0.494655	0.657746	-2.685379
O	-1.247569	-1.617957	-1.918901
O	0.930990	1.581902	-0.040467
O	1.886588	-4.607191	0.394896
O	4.990204	-2.713142	3.284224
N	-2.327825	1.722013	-0.475818
N	-2.180298	2.621802	-1.432797
N	-2.992054	0.795590	1.442501
N	0.599933	-0.564272	-0.721625
N	2.250981	-0.036344	0.823013
N	2.058238	-2.339155	0.572561
N	3.624136	-1.370250	2.047513
C	-1.827023	0.448291	-0.459508
C	-2.742581	3.775523	-1.234740
C	-2.569403	4.814878	-2.303030
C	-3.028112	1.886376	0.694585
C	-1.889660	4.330522	-3.575798
C	-3.495533	4.074447	-0.062204
C	-3.645220	3.130765	0.902633
C	-2.265576	-0.069209	0.745458
C	-1.754586	5.449619	-4.597697
C	1.226468	0.414638	0.000212
C	2.654229	-1.309374	1.151712
C	2.463414	-3.551474	0.935572
C	4.023533	-2.584968	2.393154
C	3.471766	-3.747022	1.865003
C	0.842089	-4.410803	-0.549928
C	5.559625	-1.538075	3.839067
H	-3.554489	5.231634	-2.540059
H	-2.000456	5.647374	-1.872844
H	-2.459656	3.502598	-4.001792
H	-0.909084	3.917385	-3.335898
H	-3.944665	5.052882	0.040322
H	-4.208074	3.295984	1.809911
H	-1.156464	6.276573	-4.210701
H	-1.268704	5.092623	-5.505225
H	-2.727192	5.853770	-4.884745
H	2.720591	0.698282	1.330510
H	3.802925	-4.730622	2.160117
H	0.511900	-5.406329	-0.832484
H	1.192379	-3.886251	-1.439902
H	0.000821	-3.862197	-0.124631
H	4.818142	-0.940609	4.370187
H	6.026109	-0.914885	3.075592
H	6.316724	-1.881953	4.538712
H	0.856954	-1.538498	-0.530031

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.699937
S2	C15	1.747331
S2	N11	1.670324
S2	O4	1.444184
S2	O3	1.434110
O5	C24	1.204769
O6	C29	1.422054
O6	C26	1.318938
O7	C30	1.418758
O7	C27	1.320942
N8	C18	1.373776
N8	C15	1.368735
N8	N9	1.321814
N9	C16	1.298638
N10	C22	1.327221
N10	C18	1.323062
N11	C24	1.368159
N11	H48	1.025614
N12	C24	1.389249
N12	C25	1.375230
N12	H40	1.008842
N13	C26	1.328782
N13	C25	1.323280
N14	C27	1.324585
N14	C25	1.321698
C15	C22	1.382779
C16	C17	1.500498
C16	C20	1.425178
C17	C19	1.522035
C17	H32	1.096271
C17	H31	1.095565
C18	C21	1.404496
C19	C23	1.521480
C19	H33	1.091707
C19	H34	1.090763
C20	C21	1.357885
C20	H35	1.081465
C21	H36	1.080396
C23	H39	1.091649
C23	H37	1.091498
C23	H38	1.089557
C26	C28	1.385227
C27	C28	1.390597
C28	H41	1.078994
C29	H43	1.090831
C29	H44	1.090678
C29	H42	1.086248
C30	H46	1.090352
C30	H45	1.090344
C30	H47	1.086717

Total SCF energy

	Value	Units
Total Energy	-2238.46805428	Eh
Nuclear Repulsion	3466.54762996	Eh
Electronic Energy	-5705.01568424	Eh
One Electron Energy	-9965.00284330	Eh
Two Electron Energy	4259.98715906	Eh
Potential Energy	-4469.94982981	Eh
Kinetic Energy	2231.48177553	Eh
Virial Ratio	2.00313078
Dispersion correction	-0.026288674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84972	-6.35966	0.49006
y	22.40095	-21.50630	0.89465
z	-12.85542	13.96772	1.11231
μ [Debye]			3.83617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46805428	Eh
Final Single Point Energy	-2238.49434295
Nuclear Repulsion	3466.54762996	Eh
Dispersion correction	-0.026288674	Eh

Report data

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