Fenpyroximate_E_CONF54_gas

Title:	Fenpyroximate_E_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346336
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_CONF54_gas
O	1.467209	-1.070719	0.604962
O	0.547616	0.874418	-1.133847
O	-6.412577	1.310786	1.200773
O	-5.167194	0.821229	2.981483
N	3.755722	-0.900732	0.963928
N	4.749636	-0.009936	0.999567
N	0.892536	2.117532	-0.690934
C	2.829331	1.003806	0.370998
C	2.592933	-0.342585	0.588697
C	4.212349	1.139079	0.659740
C	5.030340	2.380951	0.599057
C	3.992794	-2.283309	1.293721
C	1.968060	2.105850	-0.013379
C	-1.871719	0.946711	-0.818754
C	1.103753	-1.800424	-0.498493
C	-0.703419	0.889699	-1.766970
C	-1.737482	0.690617	0.541202
C	-3.136665	1.228072	-1.326052
C	-4.107374	1.003075	0.860683
C	-2.844156	0.722620	1.370998
C	-4.246892	1.254213	-0.502281
C	1.881114	-1.892636	-1.642760
C	-0.113349	-2.459264	-0.410938
C	1.427126	-2.660488	-2.705477
C	-0.553696	-3.218313	-1.482726
C	0.212927	-3.325814	-2.634688
C	-5.250811	1.028703	1.799914
H	6.060946	2.161775	0.869976
H	5.026609	2.817403	-0.400370
H	4.657406	3.141180	1.287840
H	4.030690	-2.906048	0.399503
H	4.947344	-2.339338	1.807098
H	3.210519	-2.659668	1.949610
H	2.279530	3.096802	0.299454
H	-0.742141	-0.044775	-2.334136
H	-0.760444	1.717115	-2.482581
H	-0.768312	0.467788	0.964313
H	-3.257154	1.435911	-2.383104
H	-2.730635	0.529824	2.429301
H	-5.216670	1.477429	-0.924302
H	2.816463	-1.354759	-1.727049
H	-0.713571	-2.362292	0.484042
H	2.032151	-2.729002	-3.599941
H	-1.506773	-3.725607	-1.414692
H	-0.133748	-3.920025	-3.469051
H	-7.101924	1.310425	1.876980

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	1.340783
O1	C15	1.371927
O2	N7	1.363992
O2	C16	1.402201
O3	C27	1.337251
O3	H46	0.965637
O4	C27	1.202557
N5	C9	1.343281
N5	C12	1.441002
N5	N6	1.335160
N6	C10	1.313162
N7	C13	1.271208
C8	C9	1.384213
C8	C13	1.450529
C8	C10	1.419299
C10	C11	1.488300
C11	H28	1.087926
C11	H30	1.091536
C11	H29	1.090577
C12	H31	1.090351
C12	H32	1.085293
C12	H33	1.088021
C13	H34	1.084834
C14	C18	1.391619
C14	C16	1.505752
C14	C17	1.390354
C15	C22	1.386413
C15	C23	1.386749
C16	H36	1.095431
C16	H35	1.093809
C17	H37	1.080725
C17	C20	1.383587
C18	H38	1.084008
C18	C21	1.382710
C19	C27	1.479953
C19	C21	1.392913
C19	C20	1.390969
C20	H39	1.081694
C21	H40	1.080924
C22	H41	1.082263
C22	C24	1.387469
C23	H42	1.081970
C23	C25	1.385204
C24	H43	1.082042
C24	C26	1.386344
C25	C26	1.387906
C25	H44	1.081819
C26	H45	1.081403

Total SCF energy

	Value	Units
Total Energy	-1238.76449462	Eh
Nuclear Repulsion	2427.17340868	Eh
Electronic Energy	-3665.93790330	Eh
One Electron Energy	-6510.28010751	Eh
Two Electron Energy	2844.34220421	Eh
Potential Energy	-2472.45916396	Eh
Kinetic Energy	1233.69466934	Eh
Virial Ratio	2.00410947
Dispersion correction	-0.025196293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33652	-11.08264	0.25388
y	-3.65172	2.95423	-0.69749
z	-5.97044	4.98732	-0.98313
μ [Debye]			3.13114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76449462	Eh
Final Single Point Energy	-1238.78969091
Nuclear Repulsion	2427.17340868	Eh
Dispersion correction	-0.025196293	Eh

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