flupyrsulfuron_CONF22_gas

Title:	flupyrsulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426380
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF22_gas
S	-1.792682	1.345697	-0.472671
F	0.922262	-2.949740	-1.687764
F	1.343258	-2.558385	0.385017
F	0.382288	-4.400477	-0.189221
O	-1.612186	1.716205	-1.856073
O	-2.802420	1.938382	0.364441
O	-5.214263	-0.440121	0.932661
O	-4.832119	0.367674	-1.125829
O	-0.774161	0.641647	2.236016
O	5.914377	1.347156	1.408067
O	3.258438	2.248782	-2.293790
N	-0.866939	-1.115654	-0.462162
N	-0.288531	1.550538	0.201417
N	1.382800	1.098734	1.751971
N	3.644551	1.225395	1.582778
N	2.301053	1.693672	-0.298892
C	-1.986395	-0.446949	-0.360044
C	-3.221936	-1.032839	-0.110688
C	-0.889881	-2.426176	-0.302936
C	-3.229125	-2.405287	0.084749
C	-2.047773	-3.123997	-0.010841
C	-4.501890	-0.263834	-0.165821
C	0.454135	-3.092676	-0.449438
C	0.030164	1.064909	1.447760
C	2.482956	1.354377	0.966823
C	4.722687	1.459059	0.849579
C	3.391682	1.918701	-1.023948
C	4.667044	1.817987	-0.492553
C	-6.449090	0.268717	1.007948
C	5.988595	0.972753	2.774569
C	1.951664	2.328983	-2.848380
H	-4.155710	-2.917344	0.306808
H	-2.042928	-4.193182	0.141223
H	1.598055	0.785706	2.686646
H	5.553469	2.001516	-1.079690
H	-6.286352	1.342497	0.923025
H	-7.140961	-0.049109	0.227726
H	-6.864959	0.037153	1.984133
H	7.048341	0.944062	3.013090
H	5.549805	-0.009943	2.949218
H	5.489806	1.695831	3.420283
H	1.346908	3.093817	-2.359663
H	2.092238	2.601078	-3.890464
H	1.426254	1.374697	-2.795446
H	0.493987	1.707309	-0.444884

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.806596
S1	N13	1.660971
S1	O5	1.443487
S1	O6	1.439306
F2	C23	1.331550
F3	C23	1.331286
F4	C23	1.335372
O7	C29	1.425804
O7	C22	1.321066
O8	C22	1.195604
O9	C24	1.203095
O10	C30	1.418807
O10	C26	1.320816
O11	C31	1.421851
O11	C27	1.318790
N12	C19	1.320359
N12	C17	1.307966
N13	C24	1.375054
N13	H45	1.026945
N14	C24	1.386835
N14	C25	1.375556
N14	H34	1.008929
N15	C26	1.324597
N15	C25	1.321113
N16	C27	1.328840
N16	C25	1.322968
C17	C18	1.389967
C18	C22	1.494219
C18	C20	1.386312
C19	C23	1.507337
C19	C21	1.383108
C20	C21	1.386100
C20	H32	1.081699
C21	H33	1.079955
C26	C28	1.390411
C27	C28	1.385306
C28	H35	1.078963
C29	H37	1.090158
C29	H36	1.089357
C29	H38	1.086051
C30	H40	1.090289
C30	H41	1.090220
C30	H39	1.086636
C31	H42	1.090663
C31	H44	1.090651
C31	H43	1.086156

Total SCF energy

	Value	Units
Total Energy	-2078.32096814	Eh
Nuclear Repulsion	3595.69665366	Eh
Electronic Energy	-5674.01762180	Eh
One Electron Energy	-10010.30508407	Eh
Two Electron Energy	4336.28746227	Eh
Potential Energy	-4149.60391110	Eh
Kinetic Energy	2071.28294297	Eh
Virial Ratio	2.00339791
Dispersion correction	-0.024536471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33373	-0.84511	0.48862
y	16.46649	-17.65946	-1.19297
z	5.91443	-5.07394	0.84049
μ [Debye]			3.91169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32096814	Eh
Final Single Point Energy	-2078.34550461
Nuclear Repulsion	3595.69665366	Eh
Dispersion correction	-0.024536471	Eh

Report data

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