flupyrsulfuron_CONF29_gas

Title:	flupyrsulfuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426374
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_CONF29_gas
S	-1.721157	1.144605	-0.743818
F	0.843501	-3.346605	-1.435044
F	1.282443	-2.756552	0.585983
F	0.245369	-4.607045	0.206615
O	-1.474086	1.326723	-2.154218
O	-2.753698	1.862444	-0.041328
O	-5.113739	-0.228874	0.939764
O	-4.851562	0.130481	-1.260352
O	-0.824390	0.765198	2.069086
O	5.834718	1.960769	1.596763
O	3.407466	2.143987	-2.358890
N	-0.872941	-1.324646	-0.430871
N	-0.245439	1.415981	-0.035950
N	1.333351	1.292191	1.663654
N	3.579777	1.627560	1.632192
N	2.351445	1.729712	-0.379329
C	-1.967557	-0.608620	-0.403308
C	-3.221820	-1.112310	-0.082090
C	-0.944247	-2.605381	-0.119242
C	-3.279059	-2.451802	0.269760
C	-2.126018	-3.220156	0.254741
C	-4.476223	-0.308194	-0.213461
C	0.371024	-3.338043	-0.190336
C	0.010355	1.129528	1.282432
C	2.463533	1.564221	0.928385
C	4.685861	1.883545	0.949753
C	3.469889	1.981068	-1.051620
C	4.702803	2.076360	-0.427249
C	-6.303904	0.555944	0.953228
C	5.835012	1.756762	3.001010
C	2.148067	2.022000	-3.007215
H	-4.222312	-2.899062	0.553370
H	-2.160013	-4.264009	0.529202
H	1.499262	1.119368	2.643683
H	5.611650	2.281109	-0.971504
H	-7.060113	0.149657	0.281737
H	-6.666513	0.526466	1.976295
H	-6.090884	1.585644	0.668491
H	5.485121	0.758169	3.264134
H	5.214243	2.489572	3.516991
H	6.869310	1.872722	3.313431
H	2.346884	2.175403	-4.064055
H	1.709820	1.033113	-2.866198
H	1.437816	2.776577	-2.666359
H	0.562057	1.551846	-0.654547

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	1.802903
S1	N13	1.659056
S1	O5	1.443412
S1	O6	1.440460
F2	C23	1.331392
F3	C23	1.330972
F4	C23	1.335562
O7	C29	1.425697
O7	C22	1.320093
O8	C22	1.195532
O9	C24	1.203478
O10	C30	1.418989
O10	C26	1.320779
O11	C31	1.421721
O11	C27	1.318861
N12	C19	1.320030
N12	C17	1.308296
N13	C24	1.373178
N13	H45	1.026241
N14	C24	1.386401
N14	C25	1.375475
N14	H34	1.008886
N15	C26	1.324641
N15	C25	1.321120
N16	C27	1.328936
N16	C25	1.322901
C17	C18	1.389266
C18	C22	1.495790
C18	C20	1.386115
C19	C23	1.507244
C19	C21	1.383616
C20	C21	1.385676
C20	H32	1.081759
C21	H33	1.079867
C26	C28	1.390539
C27	C28	1.385279
C28	H35	1.078953
C29	H36	1.089872
C29	H38	1.089374
C29	H37	1.085827
C30	H39	1.090342
C30	H40	1.090230
C30	H41	1.086658
C31	H44	1.090883
C31	H43	1.090800
C31	H42	1.086265

Total SCF energy

	Value	Units
Total Energy	-2078.32129259	Eh
Nuclear Repulsion	3573.26686747	Eh
Electronic Energy	-5651.58816005	Eh
One Electron Energy	-9965.43086727	Eh
Two Electron Energy	4313.84270722	Eh
Potential Energy	-4149.60788586	Eh
Kinetic Energy	2071.28659328	Eh
Virial Ratio	2.00339629
Dispersion correction	-0.024155335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95454	-1.41051	0.54403
y	19.82388	-20.61959	-0.79571
z	5.56529	-4.41318	1.15210
μ [Debye]			3.81818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32129259	Eh
Final Single Point Energy	-2078.34544792
Nuclear Repulsion	3573.26686747	Eh
Dispersion correction	-0.024155335	Eh

Report data

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