propyrisulfuron_CONF44_gas

Title:	propyrisulfuron_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427989
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_CONF44_gas
Cl	-5.019021	-0.185548	1.414723
S	-2.051896	-1.638773	0.030447
O	-1.821784	-2.022662	-1.343529
O	-2.900925	-2.398704	0.901827
O	-1.019220	-0.650380	2.695178
O	2.939768	-1.795912	-2.032271
O	5.603063	-0.094500	1.372885
N	-1.932822	1.048217	-0.487026
N	-0.746856	0.982237	-1.072634
N	-3.809955	1.902100	0.351663
N	-0.509230	-1.519797	0.647827
N	1.151925	-0.754656	2.078422
N	2.037614	-1.314030	0.004996
N	3.377118	-0.431015	1.733906
C	-2.617492	0.008789	0.079060
C	-0.264084	2.107266	-1.521907
C	1.106701	2.047302	-2.125819
C	-2.693769	2.178180	-0.296258
C	2.219636	2.279828	-1.097584
C	-0.966722	3.339502	-1.416093
C	-2.179920	3.381343	-0.801017
C	-3.766229	0.592200	0.589043
C	2.229018	3.670997	-0.482457
C	-0.209972	-0.961254	1.862762
C	2.227112	-0.845822	1.228494
C	3.094697	-1.358225	-0.797461
C	4.425594	-0.493741	0.926944
C	4.353352	-0.952702	-0.384440
C	1.644740	-2.211217	-2.453266
C	5.694508	0.391697	2.702875
H	1.243849	1.067767	-2.585359
H	1.186034	2.788456	-2.925498
H	3.176291	2.092327	-1.589864
H	2.131879	1.529720	-0.309249
H	-0.521262	4.234638	-1.826885
H	-2.752445	4.290612	-0.688080
H	1.332098	3.866882	0.106224
H	3.082504	3.791588	0.184181
H	2.301434	4.446191	-1.247837
H	1.364473	-0.371087	2.987137
H	5.216112	-0.993471	-1.031225
H	1.757796	-2.513370	-3.490552
H	0.913009	-1.404335	-2.390152
H	1.280963	-3.059486	-1.872334
H	5.407497	-0.366088	3.432116
H	5.071123	1.273360	2.854593
H	6.738548	0.656499	2.846532
H	0.259610	-1.613263	-0.024844

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	1.690008
S2	C15	1.742619
S2	N11	1.665873
S2	O3	1.445037
S2	O4	1.434451
O5	C24	1.201849
O6	C29	1.423662
O6	C26	1.319215
O7	C30	1.419022
O7	C27	1.320867
N8	C18	1.375590
N8	C15	1.367347
N8	N9	1.324313
N9	C16	1.304073
N10	C22	1.331953
N10	C18	1.319808
N11	C24	1.370253
N11	H48	1.025835
N12	C24	1.394258
N12	C25	1.373578
N12	H40	1.008992
N13	C26	1.327899
N13	C25	1.323660
N14	C27	1.324547
N14	C25	1.322883
C15	C22	1.385658
C16	C17	1.499119
C16	C20	1.422428
C17	C19	1.532958
C17	H32	1.093201
C17	H31	1.090631
C18	C21	1.402292
C19	C23	1.521125
C19	H33	1.092101
C19	H34	1.091712
C20	C21	1.360852
C20	H35	1.080950
C21	H36	1.080421
C23	H39	1.091777
C23	H37	1.090588
C23	H38	1.089673
C26	C28	1.385369
C27	C28	1.391256
C28	H41	1.079049
C29	H43	1.091088
C29	H44	1.090585
C29	H42	1.086297
C30	H46	1.090393
C30	H45	1.090140
C30	H47	1.086636

Total SCF energy

	Value	Units
Total Energy	-2238.46807550	Eh
Nuclear Repulsion	3604.98248219	Eh
Electronic Energy	-5843.45055769	Eh
One Electron Energy	-10240.72245774	Eh
Two Electron Energy	4397.27190004	Eh
Potential Energy	-4469.95192309	Eh
Kinetic Energy	2231.48384759	Eh
Virial Ratio	2.00312986
Dispersion correction	-0.031257785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.38705	-40.16914	3.21791
y	18.47206	-16.38679	2.08527
z	-11.24918	10.25675	-0.99243
μ [Debye]			10.06764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4680755	Eh
Final Single Point Energy	-2238.49933329
Nuclear Repulsion	3604.98248219	Eh
Dispersion correction	-0.031257785	Eh

Report data

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