Fenpyroximate_E_CONF5_gas

Title:	Fenpyroximate_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346339
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_CONF5_gas
O	1.830244	-0.593070	-1.108736
O	0.869705	1.940686	-0.593709
O	-5.168823	-0.941040	1.394654
O	-5.982862	-0.619918	-0.653259
N	4.033824	-0.932925	-0.494123
N	5.000565	-0.448819	0.290309
N	1.234272	2.387158	0.638854
C	3.119162	0.779117	0.538950
C	2.892954	-0.232565	-0.382382
C	4.469178	0.569019	0.924677
C	5.267941	1.370583	1.891230
C	4.278209	-2.117121	-1.275443
C	2.279934	1.820952	1.090150
C	-1.557923	1.779955	-0.687660
C	0.746167	-1.169356	-0.496021
C	-0.318574	2.564622	-1.026179
C	-2.524824	1.559272	-1.662410
C	-1.768789	1.275620	0.592412
C	-3.879723	0.341384	-0.096193
C	-3.678914	0.853943	-1.373009
C	-2.914259	0.559152	0.884383
C	-0.358620	-1.387885	-1.307168
C	0.737137	-1.557440	0.833926
C	-1.475989	-2.009369	-0.781173
C	-0.395244	-2.177604	1.346541
C	-1.501720	-2.409530	0.548059
C	-5.112078	-0.437663	0.156409
H	6.274314	0.964655	1.968549
H	5.345103	2.413258	1.580917
H	4.824094	1.359710	2.888440
H	5.232872	-2.015990	-1.785622
H	4.310778	-2.999182	-0.636674
H	3.491660	-2.242839	-2.013142
H	2.585565	2.223261	2.050275
H	-0.231162	2.666172	-2.110105
H	-0.378779	3.571937	-0.603168
H	-2.372047	1.938774	-2.665867
H	-1.033779	1.437587	1.368848
H	-4.423865	0.687634	-2.139371
H	-3.048942	0.165794	1.881780
H	-0.337349	-1.065280	-2.339486
H	1.593087	-1.385443	1.473075
H	-2.338726	-2.170189	-1.413390
H	-0.401799	-2.480843	2.385320
H	-2.383157	-2.883239	0.958236
H	-6.002831	-1.420123	1.481138

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	C15	1.372133
O1	C9	1.336752
O2	C16	1.410083
O2	N7	1.360683
O3	C27	1.337856
O3	H46	0.965696
O4	C27	1.202931
N5	C9	1.343345
N5	N6	1.335770
N5	C12	1.439620
N6	C10	1.311789
N7	C13	1.271875
C8	C10	1.419672
C8	C13	1.446909
C8	C9	1.386911
C10	C11	1.488204
C11	H29	1.090605
C11	H28	1.087907
C11	H30	1.091580
C12	H31	1.087148
C12	H32	1.089550
C12	H33	1.085663
C13	H34	1.084944
C14	C16	1.505418
C14	C17	1.390588
C14	C18	1.391906
C15	C23	1.385442
C15	C22	1.387901
C16	H35	1.092176
C16	H36	1.094188
C17	H37	1.083646
C17	C20	1.383172
C18	C21	1.382272
C18	H38	1.081354
C19	C27	1.479669
C19	C21	1.393224
C19	C20	1.390432
C20	H39	1.081629
C21	H40	1.080588
C22	C24	1.382544
C22	H41	1.081761
C23	H42	1.082010
C23	C25	1.389124
C24	C26	1.388398
C24	H43	1.081608
C25	C26	1.384071
C25	H44	1.082155
C26	H45	1.081470

Total SCF energy

	Value	Units
Total Energy	-1238.76246224	Eh
Nuclear Repulsion	2494.15723396	Eh
Electronic Energy	-3732.91969620	Eh
One Electron Energy	-6644.40635462	Eh
Two Electron Energy	2911.48665843	Eh
Potential Energy	-2472.47739407	Eh
Kinetic Energy	1233.71493183	Eh
Virial Ratio	2.00409133
Dispersion correction	-0.027955928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02208	-9.55456	0.46752
y	-1.60275	1.14366	-0.45909
z	2.67890	-2.39721	0.28169
μ [Debye]			1.81288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76246224	Eh
Final Single Point Energy	-1238.79041817
Nuclear Repulsion	2494.15723396	Eh
Dispersion correction	-0.027955928	Eh

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