propyrisulfuron_CONF27_gas

Title:	propyrisulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428003
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_CONF27_gas
Cl	-5.139646	-0.549603	0.566238
S	-1.766617	-0.739832	1.762225
O	-2.697380	-1.806178	1.997761
O	-1.119625	-0.035093	2.844681
O	-1.661697	-2.067318	-0.945379
O	5.006729	-2.054294	-2.187509
O	3.637897	-0.174234	1.835300
N	-1.917157	1.482576	0.173251
N	-0.633076	1.784684	0.310327
N	-4.029186	1.578291	-0.523017
N	-0.485210	-1.258583	0.832780
N	0.594071	-2.044535	-1.066438
N	2.797068	-2.056831	-1.626957
N	2.113462	-1.112970	0.424052
C	-2.558859	0.403663	0.716027
C	-0.229411	2.856021	-0.311588
C	1.220506	3.214635	-0.190125
C	-2.849066	2.166490	-0.570389
C	1.967218	3.142958	-1.525052
C	-1.101598	3.667549	-1.091403
C	-2.410418	3.326265	-1.227140
C	-3.858435	0.504476	0.246933
C	2.050848	1.734900	-2.093202
C	-0.614360	-1.807625	-0.415109
C	1.885507	-1.721868	-0.728931
C	4.049274	-1.742332	-1.332912
C	3.372656	-0.795953	0.701996
C	4.416612	-1.088269	-0.160594
C	4.652326	-2.730697	-3.383748
C	2.564386	0.116338	2.723298
H	1.298243	4.227154	0.215675
H	1.688017	2.545830	0.534011
H	2.974758	3.535763	-1.373526
H	1.494807	3.810632	-2.250978
H	-0.708267	4.553168	-1.571046
H	-3.113795	3.903239	-1.809905
H	2.602932	1.078213	-1.421192
H	1.064810	1.295457	-2.250124
H	2.567808	1.730876	-3.051960
H	0.489857	-2.482097	-1.969613
H	5.441634	-0.837001	0.064264
H	5.585058	-2.886978	-3.918945
H	3.974473	-2.137794	-3.998211
H	4.184044	-3.693869	-3.180140
H	3.012421	0.642764	3.561300
H	2.082247	-0.791076	3.088714
H	1.807326	0.751939	2.261420
H	0.452192	-0.966186	1.127439

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	1.689538
S2	C15	1.740620
S2	N11	1.665825
S2	O4	1.444634
S2	O3	1.434884
O5	C24	1.202307
O6	C29	1.419194
O6	C26	1.320748
O7	C30	1.423165
O7	C27	1.319570
N8	C18	1.374479
N8	C15	1.367640
N8	N9	1.326244
N9	C16	1.302876
N10	C22	1.332313
N10	C18	1.319434
N11	C24	1.369436
N11	H48	1.025204
N12	C24	1.393076
N12	C25	1.373256
N12	H40	1.008983
N13	C26	1.324157
N13	C25	1.322722
N14	C27	1.327901
N14	C25	1.323665
C15	C22	1.385320
C16	C17	1.498538
C16	C20	1.423868
C17	C19	1.531257
C17	H31	1.093577
C17	H32	1.090981
C18	C21	1.403144
C19	C23	1.520663
C19	H34	1.093586
C19	H33	1.091967
C20	C21	1.359378
C20	H35	1.081244
C21	H36	1.080395
C23	H38	1.090874
C23	H37	1.089785
C23	H39	1.089257
C26	C28	1.391785
C27	C28	1.385408
C28	H41	1.079058
C29	H43	1.090222
C29	H44	1.090158
C29	H42	1.086669
C30	H47	1.091082
C30	H46	1.090590
C30	H45	1.086327

Total SCF energy

	Value	Units
Total Energy	-2238.46933092	Eh
Nuclear Repulsion	3589.88013480	Eh
Electronic Energy	-5828.34946573	Eh
One Electron Energy	-10210.70866179	Eh
Two Electron Energy	4382.35919607	Eh
Potential Energy	-4469.95567473	Eh
Kinetic Energy	2231.48634381	Eh
Virial Ratio	2.00312930
Dispersion correction	-0.030724066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.36062	-39.33125	3.02938
y	14.56085	-12.78307	1.77778
z	-15.47511	13.80401	-1.67110
μ [Debye]			9.88697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46933092	Eh
Final Single Point Energy	-2238.50005499
Nuclear Repulsion	3589.8801348	Eh
Dispersion correction	-0.030724066	Eh

Report data

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