triasulfuron_CONF26_gas

Title:	triasulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428828
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF26_gas
Cl	0.868158	3.289910	1.105640
S	-1.940609	0.216980	-1.631333
O	-1.257657	1.051632	1.109911
O	-2.614273	-0.487947	-2.693317
O	-1.481091	1.574696	-1.815466
O	-1.502231	-2.561766	-0.547315
O	3.554187	1.164979	-1.214377
N	-0.540176	-0.605687	-1.204469
N	0.707832	-2.288642	-0.184308
N	2.886052	-2.350243	0.474794
N	2.074798	-0.481635	-0.702527
N	4.327680	-0.557826	-0.033944
C	-2.953521	0.096511	-0.183733
C	-2.513838	0.587195	1.051017
C	-4.214658	-0.458004	-0.318106
C	-3.379676	0.531738	2.137925
C	-5.071783	-0.508219	0.768701
C	-4.648945	-0.007969	1.987128
C	-0.739107	1.474805	2.345841
C	-0.535662	-1.856088	-0.660307
C	0.704215	1.857550	2.150970
C	1.926042	-1.676919	-0.143027
C	4.064800	-1.736816	0.509079
C	3.302148	0.017629	-0.640610
C	5.188935	-2.442422	1.187151
C	2.517910	1.811915	-1.949076
H	-4.519642	-0.855971	-1.275173
H	-3.081916	0.903442	3.108209
H	0.324983	-0.062820	-1.191836
H	-6.056315	-0.940554	0.662201
H	-5.308421	-0.040281	2.844253
H	-1.303703	2.324169	2.744690
H	-0.780226	0.663185	3.084331
H	0.683795	-3.205660	0.237793
H	1.267805	1.042124	1.700584
H	1.148609	2.095140	3.115944
H	5.874581	-1.728417	1.636973
H	4.819872	-3.137792	1.936488
H	5.753454	-3.015517	0.448924
H	2.967501	2.716345	-2.347560
H	2.166711	1.190176	-2.773069
H	1.674024	2.082134	-1.315393

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	C21	1.780800
S2	C13	1.770889
S2	N8	1.679347
S2	O5	1.445149
S2	O4	1.441720
O3	C19	1.405522
O3	C14	1.340582
O6	C20	1.202083
O7	C26	1.425545
O7	C24	1.307342
N8	C20	1.363684
N8	H29	1.021452
N9	C20	1.399984
N9	C22	1.363798
N9	H34	1.009787
N10	C23	1.329254
N10	C22	1.325401
N11	C22	1.328109
N11	C24	1.326456
N12	C23	1.324386
N12	C24	1.323219
C13	C14	1.399535
C13	C15	1.384200
C14	C16	1.390726
C15	C17	1.385039
C15	H27	1.080449
C16	C18	1.387468
C16	H28	1.080868
C17	C18	1.383332
C17	H30	1.080536
C18	H31	1.081950
C19	C21	1.505871
C19	H33	1.098083
C19	H32	1.095111
C21	H35	1.088761
C21	H36	1.088628
C23	C25	1.490416
C25	H39	1.091833
C25	H37	1.087315
C25	H38	1.086855
C26	H41	1.090351
C26	H42	1.089365
C26	H40	1.085779

Total SCF energy

	Value	Units
Total Energy	-2051.57214253	Eh
Nuclear Repulsion	2913.54837657	Eh
Electronic Energy	-4965.12051911	Eh
One Electron Energy	-8609.60856652	Eh
Two Electron Energy	3644.48804741	Eh
Potential Energy	-4096.85660250	Eh
Kinetic Energy	2045.28445997	Eh
Virial Ratio	2.00307423
Dispersion correction	-0.025053681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94417	-4.32684	0.61734
y	-5.09261	4.86019	-0.23242
z	10.55654	-8.19857	2.35798
μ [Debye]			6.22360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57214253	Eh
Final Single Point Energy	-2051.59719621
Nuclear Repulsion	2913.54837657	Eh
Dispersion correction	-0.025053681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License