propyrisulfuron_CONF63_gas

Title:	propyrisulfuron_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427968
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_CONF63_gas
Cl	-2.142339	-1.592819	1.448086
S	-0.998827	-0.421512	-1.608271
O	-0.806646	0.424927	-2.750136
O	-1.464415	-1.782513	-1.734363
O	0.757072	1.610206	-0.294812
O	1.930020	-4.492916	0.580630
O	5.222905	-2.286189	3.000218
N	-2.446685	1.692052	-0.496166
N	-2.269927	2.549662	-1.484929
N	-3.115303	0.868586	1.466941
N	0.429052	-0.594226	-0.755261
N	2.190369	0.104139	0.587182
N	2.047520	-2.214978	0.551201
N	3.710638	-1.086289	1.786490
C	-2.007373	0.396339	-0.441935
C	-2.762562	3.739511	-1.317461
C	-2.592204	4.718708	-2.443336
C	-3.113450	1.932743	0.679960
C	-1.580074	4.324909	-3.513628
C	-3.470507	4.118616	-0.140589
C	-3.655338	3.215928	0.857319
C	-2.444475	-0.055331	0.790702
C	-0.137070	4.338350	-3.029210
C	1.087232	0.456286	-0.179514
C	2.661923	-1.125748	0.983316
C	2.521792	-3.381996	0.974262
C	4.177310	-2.257249	2.193768
C	3.616465	-3.473068	1.818052
C	0.797047	-4.401439	-0.273933
C	5.799459	-1.055263	3.406667
H	-3.576875	4.864893	-2.901174
H	-2.322967	5.690455	-2.016544
H	-1.692945	5.027435	-4.342822
H	-1.825143	3.337901	-3.908188
H	-3.857576	5.125177	-0.059802
H	-4.186486	3.443439	1.770179
H	0.044744	3.580736	-2.269249
H	0.544218	4.135719	-3.855331
H	0.132511	5.311897	-2.614319
H	2.680318	0.891444	0.984563
H	4.003440	-4.419469	2.162695
H	-0.017773	-3.838667	0.183240
H	0.473307	-5.424615	-0.441692
H	1.046670	-3.945900	-1.233115
H	6.624078	-1.320953	4.062612
H	5.087060	-0.434876	3.951002
H	6.178699	-0.486014	2.557641
H	0.725679	-1.543048	-0.503054

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	1.699208
S2	C15	1.745390
S2	N11	1.672212
S2	O4	1.443951
S2	O3	1.434311
O5	C24	1.205749
O6	C29	1.422067
O6	C26	1.318819
O7	C30	1.418730
O7	C27	1.320783
N8	C18	1.373237
N8	C15	1.369236
N8	N9	1.320754
N9	C16	1.298644
N10	C22	1.327001
N10	C18	1.323545
N11	C24	1.366843
N11	H48	1.025602
N12	C24	1.388791
N12	C25	1.375466
N12	H40	1.008866
N13	C26	1.328851
N13	C25	1.323116
N14	C27	1.324691
N14	C25	1.321533
C15	C22	1.383639
C16	C17	1.501813
C16	C20	1.424758
C17	C19	1.524798
C17	H31	1.095702
C17	H32	1.094958
C18	C21	1.404159
C19	C23	1.522203
C19	H33	1.092632
C19	H34	1.090835
C20	C21	1.358245
C20	H35	1.081441
C21	H36	1.080367
C23	H39	1.092063
C23	H38	1.089811
C23	H37	1.088382
C26	C28	1.385130
C27	C28	1.390656
C28	H41	1.078983
C29	H44	1.090806
C29	H42	1.090711
C29	H43	1.086204
C30	H47	1.090281
C30	H46	1.090272
C30	H45	1.086670

Total SCF energy

	Value	Units
Total Energy	-2238.46801179	Eh
Nuclear Repulsion	3499.33151619	Eh
Electronic Energy	-5737.79952798	Eh
One Electron Energy	-10030.61268933	Eh
Two Electron Energy	4292.81316135	Eh
Potential Energy	-4469.95110492	Eh
Kinetic Energy	2231.48309313	Eh
Virial Ratio	2.00313017
Dispersion correction	-0.027378486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88249	-12.17130	0.71120
y	20.74303	-19.75802	0.98501
z	-9.84243	10.92425	1.08183
μ [Debye]			4.13494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46801179	Eh
Final Single Point Energy	-2238.49539028
Nuclear Repulsion	3499.33151619	Eh
Dispersion correction	-0.027378486	Eh

Report data

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