Fenpyroximate_E_CONF59_gas

Title:	Fenpyroximate_E_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346334
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF59_gas
O	1.468858	-1.140330	-0.693980
O	0.556132	0.751535	1.098500
O	-6.488911	1.577283	-0.809527
O	-5.388271	1.018760	-2.663743
N	3.714091	-0.865644	-1.214651
N	4.665076	0.066721	-1.309731
N	0.852222	2.015875	0.680334
C	2.756017	0.990088	-0.524629
C	2.559789	-0.362363	-0.746753
C	4.107521	1.187289	-0.912426
C	4.874759	2.462480	-0.896682
C	3.983314	-2.232716	-1.582393
C	1.887238	2.052549	-0.056189
C	-1.873965	0.876661	0.935704
C	1.211381	-1.888045	0.426471
C	-0.654912	0.728627	1.806539
C	-3.079211	1.260859	1.514239
C	-1.841763	0.605817	-0.428303
C	-4.194348	1.105102	-0.608951
C	-4.231807	1.371361	0.757483
C	-2.989422	0.723752	-1.191465
C	0.013262	-2.586815	0.424375
C	2.075644	-1.963059	1.507916
C	-0.319524	-3.368004	1.519119
C	1.729108	-2.753824	2.594135
C	0.535062	-3.458188	2.609046
C	-5.386876	1.220665	-1.478397
H	5.890199	2.290322	-1.247624
H	4.419042	3.212654	-1.545452
H	4.928924	2.888258	0.105976
H	4.109386	-2.864805	-0.702901
H	3.172687	-2.632759	-2.187994
H	4.900842	-2.242179	-2.162050
H	2.156863	3.061476	-0.349938
H	-0.657645	1.495809	2.588385
H	-0.671851	-0.248037	2.298340
H	-3.117716	1.486653	2.573641
H	-0.917577	0.308566	-0.904434
H	-5.153279	1.675865	1.233594
H	-2.955178	0.520935	-2.253399
H	-0.655127	-2.505875	-0.422761
H	2.997229	-1.395783	1.526133
H	-1.257548	-3.907057	1.518129
H	2.402449	-2.809745	3.439296
H	0.272171	-4.069924	3.461099
H	-7.214686	1.634695	-1.443603

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.340950
O1	C15	1.371416
O2	N7	1.364217
O2	C16	1.403022
O3	H46	0.965452
O3	C27	1.337552
O4	C27	1.202420
N5	C9	1.343366
N5	C12	1.441042
N5	N6	1.335184
N6	C10	1.313161
N7	C13	1.270854
C8	C9	1.384546
C8	C13	1.450185
C8	C10	1.419802
C10	C11	1.488292
C11	H28	1.088080
C11	H29	1.091486
C11	H30	1.090662
C12	H33	1.085334
C12	H31	1.090384
C12	H32	1.088073
C13	H34	1.084859
C14	C16	1.505443
C14	C17	1.391017
C14	C18	1.391010
C15	C23	1.386399
C15	C22	1.387001
C16	H35	1.095381
C16	H36	1.093631
C17	C20	1.383245
C17	H37	1.083881
C18	H38	1.081286
C18	C21	1.383274
C19	C20	1.392637
C19	C27	1.480343
C19	C21	1.391617
C20	H39	1.080979
C21	H40	1.081671
C22	C24	1.385448
C22	H41	1.082097
C23	H42	1.082337
C23	C25	1.387540
C24	C26	1.387945
C24	H43	1.081882
C25	H44	1.082041
C25	C26	1.386397
C26	H45	1.081354

Total SCF energy

	Value	Units
Total Energy	-1238.76453924	Eh
Nuclear Repulsion	2418.33897981	Eh
Electronic Energy	-3657.10351905	Eh
One Electron Energy	-6492.62051335	Eh
Two Electron Energy	2835.51699431	Eh
Potential Energy	-2472.45300320	Eh
Kinetic Energy	1233.68846396	Eh
Virial Ratio	2.00411455
Dispersion correction	-0.024882938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85180	-11.49382	0.35798
y	-3.80062	3.08938	-0.71124
z	5.18955	-4.23848	0.95107
μ [Debye]			3.15281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76453924	Eh
Final Single Point Energy	-1238.78942218
Nuclear Repulsion	2418.33897981	Eh
Dispersion correction	-0.024882938	Eh

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