triasulfuron_CONF53_gas

Title:	triasulfuron_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428817
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_CONF53_gas
Cl	-0.634329	-2.411527	-4.072612
S	-1.423922	-0.091465	2.051645
O	-1.730073	-0.463914	-0.845345
O	-1.617464	0.420396	3.385197
O	-1.345797	-1.514787	1.807616
O	-0.336999	2.708841	1.722901
O	3.276921	-2.141748	-0.082252
N	0.023994	0.478606	1.430458
N	1.630299	2.049656	0.830660
N	3.694271	1.793997	-0.092795
N	2.385657	-0.103187	0.377249
N	4.520657	-0.359096	-0.572813
C	-2.630604	0.658349	0.998512
C	-2.678528	0.352797	-0.366993
C	-3.540054	1.537549	1.561726
C	-3.675687	0.929556	-1.145440
C	-4.530669	2.107265	0.779315
C	-4.592662	1.795420	-0.567411
C	-1.784272	-0.877524	-2.192006
C	0.364379	1.798521	1.372328
C	-0.641614	-1.851179	-2.381679
C	2.595469	1.209727	0.359600
C	4.622989	0.961760	-0.552714
C	3.386950	-0.835096	-0.087301
C	5.889243	1.563763	-1.057424
C	2.127075	-2.734723	0.507306
H	-3.465026	1.776552	2.612695
H	-3.747224	0.719296	-2.203355
H	0.681991	-0.214538	1.068780
H	-5.240852	2.792511	1.219271
H	-5.361118	2.234283	-1.189930
H	-2.735532	-1.370811	-2.415811
H	-1.668707	-0.027947	-2.873551
H	1.867193	3.030313	0.785979
H	-0.757661	-2.718413	-1.733797
H	0.316736	-1.376990	-2.176543
H	5.700519	2.523535	-1.532545
H	6.563001	1.742960	-0.217049
H	6.389180	0.890272	-1.748117
H	2.024114	-2.463454	1.558933
H	1.209063	-2.460577	-0.014143
H	2.276995	-3.807725	0.426606

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	1.781375
S2	C13	1.768443
S2	N8	1.675504
S2	O5	1.446202
S2	O4	1.441465
O3	C19	1.409790
O3	C14	1.339927
O6	C20	1.201464
O7	C26	1.421740
O7	C24	1.311286
N8	C20	1.364337
N8	H29	1.021871
N9	C20	1.399652
N9	C22	1.363426
N9	H34	1.009853
N10	C23	1.329158
N10	C22	1.324160
N11	C22	1.329690
N11	C24	1.324419
N12	C23	1.324967
N12	C24	1.321964
C13	C14	1.400094
C13	C15	1.384667
C14	C16	1.390308
C15	C17	1.384941
C15	H27	1.080411
C16	C18	1.387329
C16	H28	1.080977
C17	C18	1.383749
C17	H30	1.080501
C18	H31	1.081968
C19	C21	1.513158
C19	H33	1.095281
C19	H32	1.094676
C21	H36	1.088747
C21	H35	1.088721
C23	C25	1.490147
C25	H38	1.091921
C25	H37	1.087437
C25	H39	1.086547
C26	H40	1.090920
C26	H41	1.090785
C26	H42	1.086426

Total SCF energy

	Value	Units
Total Energy	-2051.57355809	Eh
Nuclear Repulsion	2835.89156060	Eh
Electronic Energy	-4887.46511868	Eh
One Electron Energy	-8453.81628693	Eh
Two Electron Energy	3566.35116825	Eh
Potential Energy	-4096.85215371	Eh
Kinetic Energy	2045.27859563	Eh
Virial Ratio	2.00307780
Dispersion correction	-0.023095585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10589	-3.95371	0.15218
y	3.39290	-3.02177	0.37114
z	-2.50851	1.06588	-1.44263
μ [Debye]			3.80598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57355809	Eh
Final Single Point Energy	-2051.59665367
Nuclear Repulsion	2835.8915606	Eh
Dispersion correction	-0.023095585	Eh

Report data

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