triasulfuron_CONF4_gas

Title:	triasulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428821
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_CONF4_gas
Cl	1.015098	-1.974152	1.662746
S	-1.729496	1.330101	-1.371749
O	-1.694064	-1.078102	0.345633
O	-1.662494	0.267126	-2.352395
O	-2.022830	2.682795	-1.775068
O	-0.593554	2.692745	1.088628
O	2.980117	-1.422959	-2.080213
N	-0.228521	1.264453	-0.648456
N	1.419313	1.675824	0.931513
N	3.459899	0.709290	1.219539
N	2.158505	0.142235	-0.653418
N	4.238084	-0.896734	-0.317773
C	-2.870720	0.896083	-0.088354
C	-2.779495	-0.327287	0.586412
C	-3.919984	1.764873	0.160191
C	-3.790581	-0.674435	1.476087
C	-4.914463	1.418161	1.059936
C	-4.847598	0.195172	1.702245
C	-1.582807	-2.347235	0.940983
C	0.121975	1.939501	0.484254
C	-0.190377	-2.867956	0.696606
C	2.369523	0.809879	0.474975
C	4.362365	-0.158741	0.775370
C	3.117810	-0.703215	-0.990662
C	5.599670	-0.336454	1.587156
C	1.817680	-1.243232	-2.877172
H	-3.954258	2.714422	-0.354218
H	-3.772300	-1.617174	2.003852
H	0.440804	0.597224	-1.040904
H	-5.731758	2.098547	1.251881
H	-5.621674	-0.094429	2.400567
H	-1.767783	-2.308600	2.018966
H	-2.306681	-3.042550	0.497347
H	1.658487	2.148795	1.790789
H	0.084495	-2.788228	-0.353747
H	-0.135700	-3.913971	0.992237
H	5.434962	-1.119787	2.329829
H	6.430993	-0.646688	0.959525
H	5.848364	0.577100	2.121450
H	0.903348	-1.494425	-2.336943
H	1.730798	-0.221066	-3.246681
H	1.931699	-1.920119	-3.718961

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	1.784792
S2	C13	1.771402
S2	N8	1.667450
S2	O4	1.447782
S2	O5	1.441698
O3	C19	1.406243
O3	C14	1.341588
O6	C20	1.201926
O7	C26	1.420811
O7	C24	1.313055
N8	C20	1.364393
N8	H29	1.023331
N9	C20	1.397373
N9	C22	1.364253
N9	H34	1.009585
N10	C23	1.328612
N10	C22	1.324165
N11	C22	1.327986
N11	C24	1.322416
N12	C23	1.324780
N12	C24	1.321076
C13	C14	1.400095
C13	C15	1.384747
C14	C16	1.390801
C15	C17	1.385185
C15	H27	1.080479
C16	C18	1.387317
C16	H28	1.080568
C17	C18	1.383016
C17	H30	1.080620
C18	H31	1.081996
C19	C21	1.506563
C19	H33	1.097392
C19	H32	1.094420
C21	H35	1.088647
C21	H36	1.088363
C23	C25	1.490470
C25	H37	1.091926
C25	H39	1.087152
C25	H38	1.086860
C26	H40	1.091306
C26	H41	1.090371
C26	H42	1.086179

Total SCF energy

	Value	Units
Total Energy	-2051.57296204	Eh
Nuclear Repulsion	2946.62256944	Eh
Electronic Energy	-4998.19553147	Eh
One Electron Energy	-8676.01828190	Eh
Two Electron Energy	3677.82275043	Eh
Potential Energy	-4096.86501405	Eh
Kinetic Energy	2045.29205201	Eh
Virial Ratio	2.00307091
Dispersion correction	-0.025875546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14038	-0.06934	-0.20972
y	-8.79398	6.78882	-2.00515
z	1.92907	-0.82404	1.10504
μ [Debye]			5.84378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57296204	Eh
Final Single Point Energy	-2051.59883758
Nuclear Repulsion	2946.62256944	Eh
Dispersion correction	-0.025875546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License