triasulfuron_CONF24_gas

Title:	triasulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428830
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_CONF24_gas
Cl	0.756984	-1.745966	4.055823
S	-1.571669	1.977913	-0.881968
O	-1.398247	-0.020698	1.263232
O	-2.036362	2.660324	-2.062733
O	-1.085174	2.716458	0.262516
O	-1.298482	-0.286711	-2.861694
O	3.603268	1.061269	0.867500
N	-0.276544	0.991559	-1.277393
N	0.808617	-0.822579	-2.249869
N	2.826471	-1.772553	-1.784882
N	2.164543	0.177254	-0.649197
N	4.242140	-0.809365	-0.165158
C	-2.825594	0.836717	-0.378726
C	-2.616078	-0.027890	0.702321
C	-4.038511	0.859574	-1.045578
C	-3.657215	-0.854408	1.108327
C	-5.072650	0.036353	-0.631870
C	-4.875100	-0.809740	0.444970
C	-1.119717	-0.900289	2.329724
C	-0.344233	-0.030561	-2.178289
C	0.322404	-0.653423	2.718464
C	1.968648	-0.795075	-1.534191
C	3.943732	-1.735756	-1.065134
C	3.321981	0.126282	-0.007106
C	4.950390	-2.807179	-1.308046
C	2.699178	2.148484	1.026676
H	-4.166511	1.519671	-1.891522
H	-3.535987	-1.536310	1.938280
H	0.565363	1.082511	-0.705966
H	-6.020256	0.055747	-1.150766
H	-5.675082	-1.457259	0.778398
H	-1.774532	-0.706851	3.185527
H	-1.251645	-1.943998	2.024982
H	0.738609	-1.584242	-2.909356
H	0.467647	0.371576	3.054758
H	0.992400	-0.852375	1.884020
H	5.618571	-2.499278	-2.115066
H	5.557606	-2.973435	-0.422204
H	4.467709	-3.731137	-1.616745
H	1.717406	1.824738	1.374772
H	3.148498	2.793835	1.775571
H	2.573333	2.706905	0.098395

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	1.780741
S2	C13	1.768589
S2	N8	1.675292
S2	O5	1.446364
S2	O4	1.440774
O3	C19	1.410200
O3	C14	1.340815
O6	C20	1.201352
O7	C26	1.422938
O7	C24	1.310824
N8	C20	1.364157
N8	H29	1.021572
N9	C20	1.400528
N9	C22	1.363313
N9	H34	1.009928
N10	C23	1.329535
N10	C22	1.324451
N11	C22	1.329290
N11	C24	1.324591
N12	C23	1.325596
N12	C24	1.321782
C13	C14	1.400037
C13	C15	1.384334
C14	C16	1.389942
C15	C17	1.385024
C15	H27	1.080617
C16	C18	1.387545
C16	H28	1.080976
C17	C18	1.383649
C17	H30	1.080549
C18	H31	1.081862
C19	C21	1.513861
C19	H33	1.095263
C19	H32	1.094806
C21	H35	1.088491
C21	H36	1.088473
C23	C25	1.490072
C25	H37	1.092039
C25	H39	1.087186
C25	H38	1.086770
C26	H40	1.090806
C26	H42	1.090585
C26	H41	1.085914

Total SCF energy

	Value	Units
Total Energy	-2051.57299959	Eh
Nuclear Repulsion	2870.12004198	Eh
Electronic Energy	-4921.69304157	Eh
One Electron Energy	-8522.14781217	Eh
Two Electron Energy	3600.45477059	Eh
Potential Energy	-4096.85525769	Eh
Kinetic Energy	2045.28225810	Eh
Virial Ratio	2.00307573
Dispersion correction	-0.024253650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49965	-2.31544	0.18421
y	-4.34081	3.00497	-1.33585
z	-0.40238	1.10178	0.69940
μ [Debye]			3.86118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57299959	Eh
Final Single Point Energy	-2051.59725324
Nuclear Repulsion	2870.12004198	Eh
Dispersion correction	-0.024253650	Eh

Report data

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