propyrisulfuron_CONF13_gas

Title:	propyrisulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428029
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_CONF13_gas
Cl	-4.894472	-0.484463	1.378663
S	-1.812356	-1.379287	-0.211656
O	-1.485610	-1.512653	-1.613579
O	-2.609361	-2.356211	0.474730
O	-1.012760	-0.575724	2.578051
O	3.456426	-1.857492	-1.664827
O	5.749411	-0.390420	2.097549
N	-1.983977	1.349591	-0.303585
N	-0.810842	1.497825	-0.899161
N	-3.918192	1.858482	0.670191
N	-0.316048	-1.216378	0.506388
N	1.206451	-0.664033	2.172355
N	2.314426	-1.259843	0.217905
N	3.474085	-0.528890	2.138532
C	-2.551942	0.167043	0.080077
C	-0.455583	2.718900	-1.171674
C	0.885203	2.928953	-1.814339
C	-2.847022	2.348469	0.074441
C	1.553025	1.688164	-2.393569
C	-1.270284	3.843300	-0.853414
C	-2.463087	3.664816	-0.226480
C	-3.741388	0.538376	0.686146
C	0.825021	1.097342	-3.593665
C	-0.126218	-0.815810	1.800917
C	2.374174	-0.828796	1.468214
C	3.468955	-1.412769	-0.422602
C	4.615491	-0.676547	1.483772
C	4.687582	-1.124631	0.168822
C	2.218204	-2.259576	-2.237210
C	5.697994	0.049314	3.445710
H	0.775862	3.687055	-2.596339
H	1.541557	3.380945	-1.062642
H	1.661827	0.933418	-1.612234
H	2.566826	1.970602	-2.686041
H	-0.921732	4.833588	-1.112764
H	-3.115765	4.482286	0.043847
H	0.625729	1.858507	-4.350415
H	1.428888	0.324242	-4.069550
H	-0.123439	0.643320	-3.311340
H	1.327961	-0.349366	3.123242
H	5.626015	-1.249943	-0.348664
H	2.460166	-2.623985	-3.231668
H	1.513850	-1.431732	-2.323860
H	1.750436	-3.062186	-1.665544
H	6.731015	0.216224	3.738642
H	5.251254	-0.700532	4.098993
H	5.136024	0.978024	3.547513
H	0.507727	-1.323198	-0.092278

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	1.689788
S2	C15	1.738744
S2	N11	1.667652
S2	O3	1.445662
S2	O4	1.435522
O5	C24	1.203136
O6	C29	1.422142
O6	C26	1.319492
O7	C30	1.418995
O7	C27	1.320744
N8	C18	1.373138
N8	C15	1.366821
N8	N9	1.323983
N9	C16	1.300575
N10	C22	1.331989
N10	C18	1.320004
N11	C24	1.368318
N11	H48	1.023922
N12	C24	1.391765
N12	C25	1.373513
N12	H40	1.008943
N13	C26	1.329125
N13	C25	1.323875
N14	C27	1.324130
N14	C25	1.322526
C15	C22	1.385637
C16	C17	1.501615
C16	C20	1.424536
C17	C19	1.523500
C17	H32	1.095512
C17	H31	1.094622
C18	C21	1.403827
C19	C23	1.522922
C19	H34	1.092293
C19	H33	1.091771
C20	C21	1.359295
C20	H35	1.081398
C21	H36	1.080427
C23	H37	1.091678
C23	H38	1.090324
C23	H39	1.088770
C26	C28	1.384867
C27	C28	1.391068
C28	H41	1.078958
C29	H44	1.090776
C29	H43	1.090389
C29	H42	1.086410
C30	H47	1.090264
C30	H46	1.090240
C30	H45	1.086646

Total SCF energy

	Value	Units
Total Energy	-2238.46813422	Eh
Nuclear Repulsion	3567.82581085	Eh
Electronic Energy	-5806.29394507	Eh
One Electron Energy	-10166.86286664	Eh
Two Electron Energy	4360.56892158	Eh
Potential Energy	-4469.95477982	Eh
Kinetic Energy	2231.48664560	Eh
Virial Ratio	2.00312863
Dispersion correction	-0.029605240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.48774	-35.50543	2.98231
y	12.31968	-10.22647	2.09321
z	-17.55087	17.03275	-0.51813
μ [Debye]			9.35441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46813422	Eh
Final Single Point Energy	-2238.49773946
Nuclear Repulsion	3567.82581085	Eh
Dispersion correction	-0.029605240	Eh

Report data

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