flupoxam_CONF30_gas

Title:	flupoxam_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371949
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF30_gas
Cl	2.836532	-1.870104	-2.587401
F	4.541419	0.525368	1.285198
F	3.816902	1.883515	2.826879
F	4.330464	-1.572803	2.898214
F	3.279658	-0.426924	4.396033
F	5.329304	0.038941	3.912544
O	1.901796	-0.878266	1.628490
O	-2.963038	3.623690	1.962271
N	-2.157593	0.666323	-0.773577
N	-2.089768	1.615954	0.160370
N	-4.196817	1.358897	-0.539241
N	-5.067628	3.350219	1.150877
C	-0.967985	0.052522	-1.225991
C	1.163021	-0.931158	-0.679896
C	-0.037980	-0.359415	-0.285938
C	2.185939	-1.363531	0.342071
C	-3.441006	0.503872	-1.182522
C	-0.726700	-0.105711	-2.580869
C	1.378571	-1.115385	-2.043026
C	2.238394	0.454353	1.882042
C	-3.917436	-0.486383	-2.148526
C	0.449326	-0.709937	-2.986635
C	3.684758	0.634398	2.329515
C	-3.332434	2.008960	0.270133
C	-4.918064	-0.120978	-3.045168
C	-3.427478	-1.790759	-2.160762
C	4.166464	-0.356439	3.406213
C	-5.404643	-1.042005	-3.957897
C	-3.919480	-2.708961	-3.072791
C	-4.903770	-2.335499	-3.976560
C	-3.747588	3.078884	1.222922
H	-0.254723	-0.222390	0.764414
H	2.183789	-2.453624	0.420012
H	3.186774	-1.082831	0.002013
H	-1.439201	0.237661	-3.317597
H	2.071057	1.114885	1.020938
H	1.587248	0.806204	2.684137
H	0.652375	-0.850723	-4.038809
H	-5.309446	0.887252	-3.022299
H	-2.672787	-2.099001	-1.449308
H	-6.177378	-0.748892	-4.655709
H	-3.536737	-3.720639	-3.071829
H	-5.284984	-3.054305	-4.689590
H	-5.668224	2.830218	0.535954
H	-5.463504	4.039040	1.764494

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	C19	1.729623
F2	C23	1.355121
F3	C23	1.350972
F4	C27	1.328345
F5	C27	1.330841
F6	C27	1.328493
O7	C16	1.403956
O7	C20	1.397662
O8	C31	1.207878
N9	C13	1.413010
N9	C17	1.356752
N9	N10	1.333663
N10	C24	1.307945
N11	C17	1.310011
N11	C24	1.350861
N12	H44	1.004613
N12	C31	1.349562
N12	H45	1.003852
C13	C15	1.385027
C13	C18	1.385262
C14	C15	1.387262
C14	C19	1.392309
C14	C16	1.509213
C15	H32	1.081200
C16	H34	1.093665
C16	H33	1.092878
C17	C21	1.463132
C18	C22	1.383030
C18	H35	1.080893
C19	C22	1.385021
C20	C23	1.524670
C20	H36	1.098091
C20	H37	1.091397
C21	C25	1.392388
C21	C26	1.393415
C22	H38	1.080796
C23	C27	1.540480
C24	C31	1.491609
C25	C28	1.384964
C25	H39	1.081772
C26	C29	1.384542
C26	H40	1.082007
C28	H41	1.081654
C28	C30	1.387209
C29	H42	1.081659
C29	C30	1.387479
C30	H43	1.081859

Total SCF energy

	Value	Units
Total Energy	-2061.54259457	Eh
Nuclear Repulsion	3242.91651242	Eh
Electronic Energy	-5304.45910699	Eh
One Electron Energy	-9283.16172096	Eh
Two Electron Energy	3978.70261398	Eh
Potential Energy	-4116.47662850	Eh
Kinetic Energy	2054.93403393	Eh
Virial Ratio	2.00321595
Dispersion correction	-0.023065141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.99399	46.34001	-1.65398
y	-1.86563	0.62490	-1.24073
z	-26.67566	24.56282	-2.11283
μ [Debye]			7.51406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54259457	Eh
Final Single Point Energy	-2061.56565971
Nuclear Repulsion	3242.91651242	Eh
Dispersion correction	-0.023065141	Eh

Report data

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