propyrisulfuron_CONF45_gas

Title:	propyrisulfuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427988
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_CONF45_gas
Cl	-5.018571	-0.189016	1.420144
S	-2.051222	-1.639966	0.033882
O	-1.821571	-2.022997	-1.340414
O	-2.899334	-2.400886	0.905259
O	-1.017535	-0.652552	2.698723
O	2.939548	-1.795132	-2.031380
O	5.603899	-0.093378	1.372684
N	-1.934244	1.047145	-0.482991
N	-0.748328	0.982148	-1.068834
N	-3.811750	1.899559	0.356318
N	-0.508290	-1.520310	0.650406
N	1.153328	-0.755146	2.080417
N	2.038115	-1.313655	0.006344
N	3.378175	-0.430362	1.734706
C	-2.617820	0.007214	0.083468
C	-0.266534	2.107563	-1.518214
C	1.104265	2.048619	-2.122168
C	-2.696051	2.176520	-0.292072
C	2.217025	2.282251	-1.093988
C	-0.970197	3.339201	-1.412360
C	-2.183316	3.380066	-0.797057
C	-3.766834	0.589717	0.593805
C	2.225276	3.673639	-0.479325
C	-0.208597	-0.962425	1.865518
C	2.228067	-0.845612	1.229844
C	3.094862	-1.357570	-0.796576
C	4.426334	-0.492906	0.927299
C	4.353645	-0.951955	-0.384024
C	1.644342	-2.209984	-2.452225
C	5.695461	0.394716	2.701993
H	1.242212	1.069108	-2.581526
H	1.183003	2.789705	-2.921965
H	3.173835	2.095369	-1.586207
H	2.129877	1.532297	-0.305412
H	-0.525568	4.234696	-1.823259
H	-2.756576	4.288860	-0.684088
H	2.296540	4.448629	-1.245029
H	1.328411	3.868805	0.109678
H	3.078935	3.795376	0.186879
H	1.366302	-0.371860	2.989179
H	5.216161	-0.992641	-1.031145
H	1.757155	-2.512016	-3.489575
H	0.912859	-1.402859	-2.388907
H	1.280320	-3.058223	-1.871383
H	5.071789	1.276428	2.852511
H	6.739430	0.660118	2.845063
H	5.408864	-0.362080	3.432461
H	0.260248	-1.613236	-0.022709

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	1.690002
S2	C15	1.742611
S2	N11	1.665851
S2	O3	1.445040
S2	O4	1.434431
O5	C24	1.201929
O6	C29	1.423647
O6	C26	1.319213
O7	C30	1.419043
O7	C27	1.320852
N8	C18	1.375605
N8	C15	1.367336
N8	N9	1.324324
N9	C16	1.304081
N10	C22	1.331955
N10	C18	1.319811
N11	C24	1.370237
N11	H48	1.025851
N12	C24	1.394269
N12	C25	1.373580
N12	H40	1.009017
N13	C26	1.327902
N13	C25	1.323668
N14	C27	1.324558
N14	C25	1.322901
C15	C22	1.385636
C16	C17	1.499108
C16	C20	1.422420
C17	C19	1.532962
C17	H32	1.093199
C17	H31	1.090633
C18	C21	1.402295
C19	C23	1.521131
C19	H33	1.092103
C19	H34	1.091732
C20	C21	1.360855
C20	H35	1.080946
C21	H36	1.080415
C23	H37	1.091783
C23	H38	1.090588
C23	H39	1.089670
C26	C28	1.385373
C27	C28	1.391250
C28	H41	1.079053
C29	H43	1.091113
C29	H44	1.090596
C29	H42	1.086299
C30	H45	1.090430
C30	H47	1.090166
C30	H46	1.086636

Total SCF energy

	Value	Units
Total Energy	-2238.46807622	Eh
Nuclear Repulsion	3604.85805417	Eh
Electronic Energy	-5843.32613039	Eh
One Electron Energy	-10240.47368722	Eh
Two Electron Energy	4397.14755683	Eh
Potential Energy	-4469.95128837	Eh
Kinetic Energy	2231.48321215	Eh
Virial Ratio	2.00313014
Dispersion correction	-0.031252726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.36718	-40.15116	3.21602
y	18.51018	-16.42183	2.08835
z	-11.26647	10.27236	-0.99411
μ [Debye]			10.06894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46807622	Eh
Final Single Point Energy	-2238.49932895
Nuclear Repulsion	3604.85805417	Eh
Dispersion correction	-0.031252726	Eh

Report data

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