propyrisulfuron_CONF194_gas

Title:	propyrisulfuron_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428012
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_CONF194_gas
Cl	-5.263886	-1.085275	-0.474417
S	-2.186848	-0.829741	1.366945
O	-3.051509	-1.959838	1.546895
O	-1.840787	0.055388	2.455077
O	-1.418077	-2.495900	-1.025526
O	2.977587	0.695458	2.112491
O	5.299867	-1.596959	-1.195214
N	-2.187147	1.191813	-0.467776
N	-0.979507	1.614462	-0.129331
N	-4.120530	1.030621	-1.557168
N	-0.700225	-1.299268	0.779303
N	0.800189	-2.150648	-0.776892
N	1.880158	-0.728711	0.709456
N	3.047882	-1.881609	-0.985180
C	-2.840324	0.110594	0.053838
C	-0.533098	2.654939	-0.774977
C	0.822515	3.148947	-0.372225
C	-3.000169	1.719888	-1.442464
C	0.760774	4.106570	0.819378
C	-1.288138	3.314219	-1.783165
C	-2.520652	2.847945	-2.124648
C	-4.026322	0.049997	-0.660122
C	2.146446	4.547342	1.264886
C	-0.527842	-2.013156	-0.378531
C	1.951629	-1.558348	-0.319572
C	3.011138	-0.152347	1.100039
C	4.169175	-1.308119	-0.577111
C	4.223208	-0.404358	0.479929
C	1.744851	0.894794	2.796183
C	5.269669	-2.535238	-2.259607
H	1.448772	2.291435	-0.118147
H	1.298700	3.646564	-1.220900
H	0.242101	3.612139	1.644307
H	0.155241	4.979173	0.560150
H	-0.863825	4.177317	-2.276921
H	-3.131198	3.300943	-2.892345
H	2.090550	5.216546	2.122799
H	2.760475	3.691813	1.550973
H	2.672396	5.076652	0.468945
H	0.919608	-2.729408	-1.594693
H	5.144934	0.056404	0.799703
H	1.386032	-0.025310	3.259006
H	0.965697	1.282671	2.139053
H	1.956749	1.624213	3.573018
H	6.296521	-2.618979	-2.605012
H	4.635864	-2.197500	-3.079692
H	4.917056	-3.511790	-1.927220
H	0.117677	-0.808981	1.155487

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	1.689643
S2	C15	1.742272
S2	N11	1.666081
S2	O4	1.444729
S2	O3	1.434273
O5	C24	1.201733
O6	C29	1.423660
O6	C26	1.320969
O7	C30	1.419229
O7	C27	1.320585
N8	C18	1.374731
N8	C15	1.366659
N8	N9	1.323470
N9	C16	1.303354
N10	C22	1.332363
N10	C18	1.320399
N11	C24	1.371106
N11	H48	1.025114
N12	C24	1.393292
N12	C25	1.373235
N12	H40	1.008971
N13	C26	1.328106
N13	C25	1.323746
N14	C27	1.323899
N14	C25	1.322612
C15	C22	1.385641
C16	C17	1.497979
C16	C20	1.421682
C17	C19	1.529958
C17	H32	1.092989
C17	H31	1.091824
C18	C21	1.402792
C19	C23	1.520804
C19	H34	1.093300
C19	H33	1.092699
C20	C21	1.361291
C20	H35	1.081099
C21	H36	1.080432
C23	H38	1.091241
C23	H39	1.091015
C23	H37	1.089483
C26	C28	1.384615
C27	C28	1.391775
C28	H41	1.078951
C29	H42	1.090664
C29	H43	1.090573
C29	H44	1.086474
C30	H47	1.090170
C30	H46	1.090099
C30	H45	1.086620

Total SCF energy

	Value	Units
Total Energy	-2238.46946977	Eh
Nuclear Repulsion	3559.37325593	Eh
Electronic Energy	-5797.84272569	Eh
One Electron Energy	-10149.64139458	Eh
Two Electron Energy	4351.79866888	Eh
Potential Energy	-4469.95576955	Eh
Kinetic Energy	2231.48629979	Eh
Virial Ratio	2.00312938
Dispersion correction	-0.029517028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.92866	-38.85707	3.07159
y	25.70121	-23.68195	2.01926
z	1.87442	-3.02957	-1.15516
μ [Debye]			9.79383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46946977	Eh
Final Single Point Energy	-2238.49898679
Nuclear Repulsion	3559.37325593	Eh
Dispersion correction	-0.029517028	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License