propyrisulfuron_CONF22_gas

Title:	propyrisulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428008
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_CONF22_gas
Cl	-4.873435	-0.586411	-1.762550
S	-1.954382	-1.424747	0.127022
O	-2.675237	-2.418934	-0.616372
O	-1.784317	-1.518835	1.559256
O	-0.829985	-0.732106	-2.589291
O	3.073475	-1.773486	2.235284
O	5.810638	-0.401605	-1.256763
N	-2.140470	1.309276	0.136355
N	-1.018779	1.484777	0.817395
N	-3.991511	1.778302	-1.006100
N	-0.388125	-1.285833	-0.423648
N	1.324739	-0.806986	-1.914838
N	2.180370	-1.306818	0.188100
N	3.565505	-0.611918	-1.590836
C	-2.656841	0.113925	-0.280424
C	-0.700377	2.716500	1.091833
C	0.564771	2.948551	1.866802
C	-2.982732	2.290871	-0.326891
C	1.558398	1.796358	1.840264
C	-1.502021	3.823580	0.692487
C	-2.641541	3.617004	-0.019418
C	-3.796066	0.460936	-0.989003
C	2.822023	2.112366	2.625361
C	-0.045122	-0.939667	-1.701861
C	2.393820	-0.919068	-1.059698
C	3.240954	-1.390557	0.983187
C	4.613049	-0.697737	-0.785531
C	4.519994	-1.087372	0.546805
C	1.774822	-2.158296	2.669273
C	5.924842	-0.008196	-2.615815
H	1.041038	3.856320	1.483663
H	0.293263	3.178679	2.903440
H	1.813562	1.566161	0.803561
H	1.084801	0.898746	2.239041
H	-1.184304	4.823294	0.954764
H	-3.279951	4.420117	-0.358150
H	3.520188	1.276075	2.597410
H	3.338194	2.983998	2.220001
H	2.600104	2.318977	3.673483
H	1.564026	-0.524353	-2.853319
H	5.383058	-1.158362	1.190604
H	1.381159	-2.989957	2.083755
H	1.063456	-1.332355	2.628543
H	1.893039	-2.472712	3.702240
H	5.586478	-0.792078	-3.293969
H	6.982672	0.180195	-2.777999
H	5.357420	0.899564	-2.823311
H	0.361180	-1.363644	0.270625

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	1.689981
S2	C15	1.739820
S2	N11	1.666042
S2	O4	1.445361
S2	O3	1.435505
O5	C24	1.202757
O6	C29	1.422296
O6	C26	1.320012
O7	C30	1.419449
O7	C27	1.320596
N8	C18	1.373874
N8	C15	1.367190
N8	N9	1.323936
N9	C16	1.301475
N10	C22	1.331895
N10	C18	1.319730
N11	C24	1.367958
N11	H48	1.024465
N12	C24	1.392653
N12	C25	1.373594
N12	H40	1.008903
N13	C26	1.328162
N13	C25	1.323975
N14	C27	1.324096
N14	C25	1.322609
C15	C22	1.385761
C16	C17	1.501674
C16	C20	1.423986
C17	C19	1.521692
C17	H32	1.096036
C17	H31	1.094381
C18	C21	1.403417
C19	C23	1.520851
C19	H33	1.092178
C19	H34	1.090424
C20	C21	1.359407
C20	H35	1.081278
C21	H36	1.080415
C23	H39	1.091098
C23	H38	1.091097
C23	H37	1.089770
C26	C28	1.385025
C27	C28	1.391256
C28	H41	1.079072
C29	H43	1.090816
C29	H42	1.090625
C29	H44	1.086211
C30	H47	1.090436
C30	H45	1.090346
C30	H46	1.086646

Total SCF energy

	Value	Units
Total Energy	-2238.46843729	Eh
Nuclear Repulsion	3567.54161657	Eh
Electronic Energy	-5806.01005387	Eh
One Electron Energy	-10166.20906065	Eh
Two Electron Energy	4360.19900679	Eh
Potential Energy	-4469.95515087	Eh
Kinetic Energy	2231.48671358	Eh
Virial Ratio	2.00312873
Dispersion correction	-0.029962987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.64361	-39.70675	2.93686
y	15.52193	-13.36842	2.15351
z	17.88647	-17.06317	0.82330
μ [Debye]			9.49034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46843729	Eh
Final Single Point Energy	-2238.49840028
Nuclear Repulsion	3567.54161657	Eh
Dispersion correction	-0.029962987	Eh

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