triasulfuron_CONF25_gas

Title:	triasulfuron_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428829
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_CONF25_gas
Cl	0.318837	-3.054766	3.366117
S	-1.472802	2.119766	-0.335572
O	-1.575426	-0.392558	1.193699
O	-1.822186	3.123164	-1.308903
O	-1.032502	2.491178	0.990674
O	-1.073036	0.566509	-2.910754
O	3.598709	0.594168	1.343009
N	-0.195232	1.198429	-0.903880
N	0.996124	-0.155890	-2.370543
N	3.058046	-1.101022	-2.192476
N	2.243269	0.251259	-0.448760
N	4.374903	-0.724133	-0.276190
C	-2.815921	0.970899	-0.243535
C	-2.737892	-0.168119	0.566122
C	-3.968617	1.255863	-0.956169
C	-3.845183	-1.004074	0.654167
C	-5.069518	0.421209	-0.858864
C	-4.999753	-0.700724	-0.052436
C	-1.408202	-1.576922	1.939834
C	-0.177358	0.562241	-2.110625
C	0.018242	-1.562433	2.443463
C	2.131597	-0.333779	-1.637329
C	4.156749	-1.268734	-1.464940
C	3.390840	0.031317	0.177336
C	5.219698	-2.154668	-2.017324
C	2.628697	1.498138	1.856768
H	-3.997850	2.129949	-1.590457
H	-3.824348	-1.892614	1.269341
H	0.611152	1.096292	-0.284855
H	-5.969008	0.645551	-1.413893
H	-5.852509	-1.361202	0.031644
H	-2.101952	-1.615570	2.785929
H	-1.575146	-2.462718	1.317782
H	0.994187	-0.628589	-3.262993
H	0.193095	-0.713089	3.101546
H	0.724985	-1.523008	1.616285
H	5.153734	-2.214438	-3.100364
H	6.204445	-1.806108	-1.715793
H	5.093792	-3.162403	-1.616531
H	3.024884	1.842599	2.807290
H	2.482759	2.353295	1.196427
H	1.663649	1.018848	2.023144

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	1.780086
S2	C13	1.769840
S2	N8	1.674521
S2	O5	1.445939
S2	O4	1.440920
O3	C19	1.409752
O3	C14	1.339982
O6	C20	1.201026
O7	C26	1.421982
O7	C24	1.311032
N8	C20	1.364290
N8	H29	1.021704
N9	C20	1.400118
N9	C22	1.363285
N9	H34	1.009908
N10	C23	1.328377
N10	C22	1.324824
N11	C22	1.329450
N11	C24	1.325628
N12	C23	1.325635
N12	C24	1.320898
C13	C14	1.399641
C13	C15	1.384832
C14	C16	1.390204
C15	C17	1.384954
C15	H27	1.080371
C16	C18	1.387206
C16	H28	1.080915
C17	C18	1.383447
C17	H30	1.080495
C18	H31	1.081893
C19	C21	1.512810
C19	H33	1.095196
C19	H32	1.094833
C21	H36	1.088698
C21	H35	1.088592
C23	C25	1.489922
C25	H39	1.091795
C25	H38	1.087263
C25	H37	1.086692
C26	H42	1.090283
C26	H41	1.090248
C26	H40	1.085868

Total SCF energy

	Value	Units
Total Energy	-2051.57351406	Eh
Nuclear Repulsion	2851.96906343	Eh
Electronic Energy	-4903.54257748	Eh
One Electron Energy	-8485.86966361	Eh
Two Electron Energy	3582.32708613	Eh
Potential Energy	-4096.86029862	Eh
Kinetic Energy	2045.28678456	Eh
Virial Ratio	2.00307376
Dispersion correction	-0.023642875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52053	-2.48898	0.03155
y	-3.56709	2.07859	-1.48850
z	-1.36166	1.72591	0.36425
μ [Debye]			3.89593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57351406	Eh
Final Single Point Energy	-2051.59715693
Nuclear Repulsion	2851.96906343	Eh
Dispersion correction	-0.023642875	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License