Fenpyroximate_E_CONF123_gas

Title:	Fenpyroximate_E_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346362
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_CONF123_gas
O	2.028792	-1.986252	0.624336
O	1.167884	2.686857	0.885440
O	-5.101778	-0.516339	0.418186
O	-4.456224	-0.517852	-1.713819
N	3.429909	-0.938275	-0.938929
N	3.963612	0.257374	-1.200951
N	1.196461	1.858818	1.975105
C	2.642646	0.400810	0.617563
C	2.645618	-0.894473	0.146876
C	3.504391	1.080589	-0.281846
C	3.959113	2.496565	-0.249737
C	3.657441	-2.052400	-1.820837
C	1.906244	0.821469	1.797383
C	-1.206592	2.584311	0.536845
C	0.785643	-2.317179	0.132626
C	-0.027686	3.441318	0.908147
C	-1.501679	2.336304	-0.800815
C	-1.963115	1.955572	1.518212
C	-3.271241	0.838671	-0.161661
C	-2.522095	1.472207	-1.150064
C	-2.991923	1.093547	1.177037
C	0.305364	-3.565966	0.499638
C	0.039345	-1.474893	-0.676619
C	-0.936955	-3.975383	0.045530
C	-1.198810	-1.907475	-1.132342
C	-1.692991	-3.151792	-0.777118
C	-4.317026	-0.120698	-0.585521
H	4.850658	2.612130	-0.862806
H	3.192669	3.171748	-0.626965
H	4.193459	2.813729	0.765790
H	3.613972	-2.985009	-1.263921
H	2.914487	-2.083039	-2.618273
H	4.645145	-1.944138	-2.259345
H	1.912862	0.161329	2.658632
H	0.119358	4.237725	0.176660
H	-0.169540	3.900001	1.891197
H	-0.922031	2.820366	-1.577699
H	-1.733684	2.129470	2.561501
H	-2.743962	1.282710	-2.191867
H	-3.559903	0.608119	1.958029
H	0.903640	-4.204870	1.136055
H	0.396165	-0.487448	-0.941167
H	-1.311312	-4.949195	0.332629
H	-1.781942	-1.260444	-1.772223
H	-2.660348	-3.472579	-1.138658
H	-5.738769	-1.153009	0.069594

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	1.341799
O1	C15	1.377211
O2	N7	1.368881
O2	C16	1.413901
O3	C27	1.334090
O3	H46	0.965724
O4	C27	1.204227
N5	C9	1.340151
N5	C12	1.439030
N5	N6	1.335317
N6	C10	1.316556
N7	C13	1.269437
C8	C13	1.453003
C8	C10	1.419028
C8	C9	1.378156
C10	C11	1.487545
C11	H28	1.088146
C11	H29	1.088857
C11	H30	1.089406
C12	H31	1.087108
C12	H33	1.086080
C12	H32	1.090332
C13	H34	1.085163
C14	C16	1.504043
C14	C18	1.389504
C14	C17	1.392091
C15	C22	1.387384
C15	C23	1.386104
C16	H35	1.091311
C16	H36	1.094029
C17	C20	1.381987
C17	H37	1.083447
C18	H38	1.082280
C18	C21	1.384895
C19	C20	1.392669
C19	C21	1.391076
C19	C27	1.481119
C20	H39	1.081891
C21	H40	1.080828
C22	H41	1.082201
C22	C24	1.384627
C23	C25	1.388466
C23	H42	1.082753
C24	H43	1.082072
C24	C26	1.388035
C25	H44	1.080805
C25	C26	1.385180
C26	H45	1.081386

Total SCF energy

	Value	Units
Total Energy	-1238.76304165	Eh
Nuclear Repulsion	2478.82508344	Eh
Electronic Energy	-3717.58812509	Eh
One Electron Energy	-6613.71518464	Eh
Two Electron Energy	2896.12705955	Eh
Potential Energy	-2472.46801022	Eh
Kinetic Energy	1233.70496857	Eh
Virial Ratio	2.00409990
Dispersion correction	-0.026289622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77023	-6.09602	-0.32578
y	1.07160	-1.61991	-0.54831
z	-3.19252	3.45677	0.26425
μ [Debye]			1.75477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76304165	Eh
Final Single Point Energy	-1238.78933127
Nuclear Repulsion	2478.82508344	Eh
Dispersion correction	-0.026289622	Eh

Report data

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