Fenpyroximate_E_CONF48_gas

Title:	Fenpyroximate_E_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346341
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_CONF48_gas
O	1.499337	-0.930348	-0.859726
O	0.569410	0.626155	1.235919
O	-6.462740	1.486313	-0.756709
O	-5.265552	1.438399	-2.634395
N	3.792090	-0.707773	-1.144641
N	4.789355	0.166863	-0.993865
N	0.925071	1.931352	1.058546
C	2.867429	1.043658	-0.189002
C	2.627717	-0.230110	-0.675770
C	4.253332	1.227156	-0.434930
C	5.074973	2.428429	-0.123732
C	4.023243	-1.993224	-1.753165
C	2.006382	2.050558	0.401161
C	-1.857328	0.782480	1.009410
C	1.096922	-1.855360	0.069137
C	-0.665490	0.521395	1.891511
C	-1.763624	0.810993	-0.377474
C	-3.104492	0.957689	1.601317
C	-4.141378	1.174685	-0.555458
C	-2.894532	1.009871	-1.149882
C	-4.238867	1.146733	0.833768
C	1.847966	-2.193098	1.184314
C	-0.131680	-2.453571	-0.168114
C	1.353581	-3.142812	2.066777
C	-0.612337	-3.397008	0.724825
C	0.126156	-3.748260	1.846296
C	-5.314957	1.377628	-1.434316
H	4.704167	3.313557	-0.643597
H	5.072350	2.652684	0.943602
H	6.105084	2.265739	-0.433513
H	3.278508	-2.195383	-2.520552
H	5.007642	-1.966633	-2.208897
H	3.992458	-2.794965	-1.014950
H	2.323867	3.082539	0.295969
H	-0.692991	1.181870	2.764989
H	-0.703321	-0.510353	2.253097
H	-0.807185	0.680606	-0.864066
H	-3.191728	0.948498	2.681738
H	-2.813901	1.038216	-2.228178
H	-5.194732	1.279392	1.320708
H	2.793363	-1.707026	1.387867
H	-0.710759	-2.167080	-1.036038
H	1.937308	-3.403338	2.939772
H	-1.574974	-3.855534	0.541646
H	-0.252225	-4.485016	2.541534
H	-7.173484	1.618285	-1.396918

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	1.340677
O1	C15	1.371266
O2	N7	1.364366
O2	C16	1.402053
O3	H46	0.965630
O3	C27	1.337299
O4	C27	1.202632
N5	C9	1.343044
N5	C12	1.440874
N5	N6	1.335013
N6	C10	1.312993
N7	C13	1.271062
C8	C9	1.384518
C8	C10	1.419464
C8	C13	1.450359
C10	C11	1.488286
C11	H29	1.090642
C11	H28	1.091425
C11	H30	1.087916
C12	H33	1.090274
C12	H32	1.085099
C12	H31	1.088293
C13	H34	1.084826
C14	C16	1.505571
C14	C17	1.390338
C14	C18	1.391571
C15	C22	1.386273
C15	C23	1.386942
C16	H36	1.093928
C16	H35	1.095421
C17	H37	1.080994
C17	C20	1.383878
C18	H38	1.083976
C18	C21	1.382634
C19	C21	1.392923
C19	C20	1.391089
C19	C27	1.480157
C20	H39	1.081678
C21	H40	1.080919
C22	H41	1.082347
C22	C24	1.387485
C23	C25	1.385079
C23	H42	1.081990
C24	H43	1.082003
C24	C26	1.386272
C25	C26	1.387965
C25	H44	1.081883
C26	H45	1.081359

Total SCF energy

	Value	Units
Total Energy	-1238.76456642	Eh
Nuclear Repulsion	2425.59586844	Eh
Electronic Energy	-3664.36043486	Eh
One Electron Energy	-6507.12694582	Eh
Two Electron Energy	2842.76651096	Eh
Potential Energy	-2472.45809678	Eh
Kinetic Energy	1233.69353036	Eh
Virial Ratio	2.00411045
Dispersion correction	-0.025176662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38568	-11.11343	0.27225
y	-4.78951	3.89798	-0.89154
z	4.98093	-4.15839	0.82254
μ [Debye]			3.15995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76456642	Eh
Final Single Point Energy	-1238.78974308
Nuclear Repulsion	2425.59586844	Eh
Dispersion correction	-0.025176662	Eh

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