propyrisulfuron_CONF8_gas

Title:	propyrisulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427953
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_CONF8_gas
Cl	-4.925597	-0.259542	1.267817
S	-1.889850	-1.624019	-0.076788
O	-1.524421	-1.864362	-1.453817
O	-2.822129	-2.461528	0.620837
O	-1.150051	-0.926862	2.761895
O	3.296352	-1.486241	-1.627585
O	5.556523	-0.165593	2.211954
N	-1.713044	1.094040	-0.315130
N	-0.493509	1.058316	-0.833503
N	-3.616769	1.900200	0.507814
N	-0.417031	-1.584387	0.703467
N	1.073739	-0.944556	2.366662
N	2.177640	-1.248459	0.344869
N	3.313571	-0.562048	2.294287
C	-2.450411	0.017159	0.092468
C	0.038074	2.211606	-1.125695
C	1.411158	2.197129	-1.723371
C	-2.459397	2.215673	-0.042310
C	1.417722	2.581158	-3.205767
C	-0.639153	3.445437	-0.913566
C	-1.885940	3.453867	-0.370360
C	-3.613653	0.570907	0.601034
C	0.633862	1.614563	-4.079997
C	-0.253253	-1.143326	1.991476
C	2.230869	-0.924119	1.626810
C	3.313224	-1.190360	-0.340986
C	4.440327	-0.518446	1.600315
C	4.513494	-0.822720	0.244384
C	2.071899	-1.912083	-2.216082
C	5.499071	0.148349	3.594962
H	2.048645	2.888010	-1.164888
H	1.838457	1.201524	-1.598094
H	2.456965	2.620965	-3.539189
H	1.025441	3.594881	-3.328661
H	-0.144239	4.369178	-1.180184
H	-2.438990	4.361668	-0.177001
H	0.707584	1.892346	-5.130979
H	1.012215	0.596315	-3.980249
H	-0.424740	1.592194	-3.820683
H	1.184243	-0.657883	3.327738
H	5.438916	-0.781064	-0.308940
H	1.290605	-1.154279	-2.140732
H	1.707302	-2.836865	-1.767323
H	2.298547	-2.091123	-3.263494
H	6.516814	0.399749	3.880732
H	5.152719	-0.698142	4.188232
H	4.845429	0.999085	3.789332
H	0.416132	-1.594838	0.105362

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	1.689805
S2	C15	1.742510
S2	N11	1.667203
S2	O3	1.444822
S2	O4	1.434310
O5	C24	1.201935
O6	C29	1.423712
O6	C26	1.320291
O7	C30	1.419356
O7	C27	1.320796
N8	C18	1.374603
N8	C15	1.367304
N8	N9	1.325614
N9	C16	1.303087
N10	C22	1.332561
N10	C18	1.319723
N11	C24	1.371250
N11	H48	1.025670
N12	C24	1.393263
N12	C25	1.373590
N12	H40	1.008989
N13	C26	1.327902
N13	C25	1.323406
N14	C27	1.324038
N14	C25	1.322446
C15	C22	1.385066
C16	C17	1.497593
C16	C20	1.423367
C17	C19	1.531346
C17	H31	1.093439
C17	H32	1.090646
C18	C21	1.403422
C19	C23	1.520862
C19	H34	1.093902
C19	H33	1.092145
C20	C21	1.360008
C20	H35	1.081352
C21	H36	1.080442
C23	H38	1.090839
C23	H39	1.090129
C23	H37	1.089569
C26	C28	1.385087
C27	C28	1.391576
C28	H41	1.079031
C29	H42	1.091038
C29	H43	1.090659
C29	H44	1.086507
C30	H47	1.090312
C30	H46	1.090172
C30	H45	1.086585

Total SCF energy

	Value	Units
Total Energy	-2238.46859415	Eh
Nuclear Repulsion	3579.20264571	Eh
Electronic Energy	-5817.67123986	Eh
One Electron Energy	-10189.32146004	Eh
Two Electron Energy	4371.65022017	Eh
Potential Energy	-4469.95602304	Eh
Kinetic Energy	2231.48742889	Eh
Virial Ratio	2.00312848
Dispersion correction	-0.029847439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.47460	-35.26515	3.20945
y	14.68321	-12.53322	2.14999
z	-19.70278	19.04304	-0.65974
μ [Debye]			9.96120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46859415	Eh
Final Single Point Energy	-2238.49844159
Nuclear Repulsion	3579.20264571	Eh
Dispersion correction	-0.029847439	Eh

Report data

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