triasulfuron_CONF33_gas

Title:	triasulfuron_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428822
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_CONF33_gas
Cl	0.216717	-3.980063	2.173134
S	-1.432386	2.229956	0.949529
O	-1.663362	-0.662038	1.261423
O	-1.713135	3.577018	0.522463
O	-1.023726	1.947780	2.305054
O	-1.079369	2.038227	-2.021995
O	4.853584	-1.165623	-2.598938
N	-0.178113	1.602300	0.024515
N	0.908489	0.981522	-1.943872
N	2.094884	0.167492	-0.111526
N	2.877222	-0.082875	-2.317782
N	4.135544	-0.924111	-0.508630
C	-2.810834	1.215553	0.493734
C	-2.789911	-0.162531	0.739186
C	-3.915133	1.815739	-0.085141
C	-3.906581	-0.921396	0.409357
C	-5.026917	1.054228	-0.408346
C	-5.014778	-0.306551	-0.156057
C	-1.517302	-2.050994	1.444629
C	-0.199815	1.586549	-1.338808
C	-0.102975	-2.241498	1.948933
C	1.990539	0.338839	-1.424125
C	3.194676	-0.470605	0.293779
C	3.920412	-0.705636	-1.801515
C	3.356477	-0.710590	1.756384
C	4.708364	-0.972194	-3.998425
H	-3.897388	2.877124	-0.286962
H	-3.926802	-1.987907	0.587006
H	0.570947	1.108407	0.514656
H	-5.890258	1.522311	-0.859217
H	-5.877270	-0.910618	-0.404910
H	-2.236837	-2.435992	2.174623
H	-1.658074	-2.593334	0.503485
H	0.891915	1.037169	-2.951865
H	0.042857	-1.739507	2.903546
H	0.616049	-1.851197	1.231319
H	3.168147	-1.763224	1.977682
H	4.379595	-0.501789	2.062785
H	2.666832	-0.104185	2.337864
H	4.663575	0.085963	-4.256443
H	5.590293	-1.419712	-4.447638
H	3.813849	-1.463383	-4.381698

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	1.781875
S2	C13	1.771124
S2	N8	1.680120
S2	O5	1.443632
S2	O4	1.440757
O3	C19	1.408580
O3	C14	1.338414
O6	C20	1.201821
O7	C26	1.420235
O7	C24	1.310832
N8	C20	1.363587
N8	H29	1.022379
N9	C20	1.400178
N9	C22	1.361621
N9	H34	1.009664
N10	C23	1.334535
N10	C22	1.327842
N11	C22	1.327657
N11	C24	1.320079
N12	C24	1.328746
N12	C23	1.317103
C13	C14	1.399929
C13	C15	1.383761
C14	C16	1.389826
C15	C17	1.385794
C15	H27	1.080548
C16	C18	1.387742
C16	H28	1.081394
C17	C18	1.384022
C17	H30	1.080622
C18	H31	1.081997
C19	C21	1.513584
C19	H33	1.095309
C19	H32	1.094918
C21	H35	1.088369
C21	H36	1.088256
C23	C25	1.490968
C25	H37	1.092007
C25	H38	1.088232
C25	H39	1.086948
C26	H42	1.090102
C26	H40	1.090081
C26	H41	1.086215

Total SCF energy

	Value	Units
Total Energy	-2051.57454192	Eh
Nuclear Repulsion	2822.82839184	Eh
Electronic Energy	-4874.40293375	Eh
One Electron Energy	-8427.92642967	Eh
Two Electron Energy	3553.52349592	Eh
Potential Energy	-4096.85298378	Eh
Kinetic Energy	2045.27844187	Eh
Virial Ratio	2.00307836
Dispersion correction	-0.023066796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70243	-2.44863	0.25380
y	-4.34480	2.64722	-1.69759
z	-6.14190	4.97933	-1.16257
μ [Debye]			5.26942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57454192	Eh
Final Single Point Energy	-2051.59760871
Nuclear Repulsion	2822.82839184	Eh
Dispersion correction	-0.023066796	Eh

Report data

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