Fenpyroximate_E_CONF97_gas

Title:	Fenpyroximate_E_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346323
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_CONF97_gas
O	2.531502	-1.911176	-0.960669
O	0.940391	2.259958	0.355123
O	-5.363294	-0.666209	-0.701381
O	-5.616300	-0.514083	1.507206
N	4.036981	-1.130049	0.638916
N	4.484523	0.011152	1.174832
N	1.043051	1.973623	-0.973397
C	2.875022	0.461451	-0.336376
C	3.092269	-0.898823	-0.283304
C	3.785076	0.977026	0.619345
C	4.024247	2.398409	0.983952
C	4.636602	-2.386687	1.001728
C	1.947186	1.124757	-1.241991
C	-1.482497	2.192180	0.548280
C	1.155995	-1.995026	-0.997820
C	-0.228200	3.024538	0.586226
C	-2.088168	1.772830	1.728678
C	-2.048684	1.813596	-0.665761
C	-3.792183	0.619011	0.485326
C	-3.237926	1.003119	1.702756
C	-3.188027	1.029302	-0.700786
C	0.610149	-2.673168	-2.075962
C	0.345628	-1.458511	-0.008612
C	-0.766978	-2.805311	-2.166631
C	-1.028559	-1.595278	-0.117764
C	-1.593327	-2.262832	-1.193545
C	-5.007538	-0.228372	0.511220
H	4.939379	2.486733	1.565775
H	4.118228	3.024018	0.096073
H	3.199916	2.798578	1.573153
H	5.557389	-2.560361	0.444651
H	4.865912	-2.367229	2.063560
H	3.944704	-3.200079	0.800575
H	1.994977	0.880387	-2.298185
H	-0.288888	3.842880	-0.136818
H	-0.094018	3.459655	1.577787
H	-1.660453	2.057552	2.682454
H	-1.584565	2.124839	-1.591677
H	-3.706961	0.690439	2.625847
H	-3.600695	0.738647	-1.656411
H	1.259987	-3.086214	-2.836338
H	0.765056	-0.917332	0.829158
H	-1.193402	-3.329465	-3.011728
H	-1.658592	-1.164056	0.648001
H	-2.668678	-2.347974	-1.275521
H	-6.163179	-1.198696	-0.603185

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	1.340948
O1	C15	1.378561
O2	N7	1.362898
O2	C16	1.415484
O3	H46	0.965920
O3	C27	1.337410
O4	C27	1.201753
N5	N6	1.337849
N5	C12	1.438860
N5	C9	1.340312
N6	C10	1.315562
N7	C13	1.268927
C8	C13	1.456363
C8	C10	1.416834
C8	C9	1.378535
C10	C11	1.486765
C11	H28	1.088019
C11	H30	1.089410
C11	H29	1.090206
C12	H31	1.090113
C12	H32	1.086485
C12	H33	1.086642
C13	H34	1.085148
C14	C16	1.505829
C14	C17	1.391413
C14	C18	1.392045
C15	C23	1.386750
C15	C22	1.385718
C16	H36	1.091112
C16	H35	1.093691
C17	H37	1.083372
C17	C20	1.383861
C18	H38	1.081480
C18	C21	1.383635
C19	C27	1.481829
C19	C21	1.392912
C19	C20	1.391717
C20	H39	1.081600
C21	H40	1.080738
C22	H41	1.082159
C22	C24	1.386420
C23	H42	1.081967
C23	C25	1.385283
C24	C26	1.387095
C24	H43	1.082018
C25	H44	1.081337
C25	C26	1.386325
C26	H45	1.081827

Total SCF energy

	Value	Units
Total Energy	-1238.76189817	Eh
Nuclear Repulsion	2458.00006065	Eh
Electronic Energy	-3696.76195883	Eh
One Electron Energy	-6571.98112035	Eh
Two Electron Energy	2875.21916153	Eh
Potential Energy	-2472.46923366	Eh
Kinetic Energy	1233.70733548	Eh
Virial Ratio	2.00409705
Dispersion correction	-0.026379146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56735	-7.52193	0.04542
y	1.70903	-2.07711	-0.36807
z	1.55850	-2.21325	-0.65475
μ [Debye]			1.91268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76189817	Eh
Final Single Point Energy	-1238.78827732
Nuclear Repulsion	2458.00006065	Eh
Dispersion correction	-0.026379146	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License