Fenpyroximate_E_CONF29_gas

Title:	Fenpyroximate_E_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346351
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_CONF29_gas
O	1.143118	-0.293774	-0.906214
O	0.906882	1.348729	1.407481
O	-5.668692	-0.724944	-0.685506
O	-4.934691	0.550818	-2.357404
N	3.407852	-0.843619	-1.115179
N	4.622383	-0.312799	-0.941220
N	1.444487	2.531630	1.000721
C	3.042738	1.143814	-0.252053
C	2.436032	-0.009461	-0.707072
C	4.423130	0.885528	-0.440847
C	5.561385	1.787560	-0.118955
C	3.256286	-2.162466	-1.674342
C	2.459929	2.373621	0.251313
C	-1.490032	1.173229	1.251358
C	0.512515	-1.229227	-0.126492
C	-0.304541	1.527585	2.106059
C	-2.457438	0.296750	1.721545
C	-1.628245	1.706019	-0.028709
C	-3.676788	0.478552	-0.340882
C	-3.548114	-0.047049	0.939865
C	-2.708553	1.361828	-0.816197
C	-0.704920	-1.690115	-0.603662
C	1.030753	-1.696165	1.072180
C	-1.414660	-2.621557	0.133647
C	0.308873	-2.635873	1.795090
C	-0.912037	-3.103262	1.334268
C	-4.799954	0.128040	-1.239647
H	5.496149	2.727314	-0.670441
H	5.587023	2.036404	0.942596
H	6.504088	1.310807	-0.379054
H	2.450957	-2.175827	-2.406191
H	4.189013	-2.420423	-2.166004
H	3.040189	-2.901844	-0.902845
H	2.938605	3.308577	-0.020427
H	-0.373399	2.560101	2.460673
H	-0.270437	0.873958	2.981121
H	-2.349458	-0.144663	2.704631
H	-0.886509	2.393164	-0.414086
H	-4.282867	-0.738231	1.328185
H	-2.808765	1.775281	-1.810607
H	-1.097970	-1.301828	-1.533701
H	1.970559	-1.321010	1.455952
H	-2.371146	-2.968341	-0.234208
H	0.711132	-3.000265	2.731394
H	-1.467732	-3.834046	1.905969
H	-6.367284	-0.896301	-1.329766

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	1.338700
O1	C15	1.371386
O2	N7	1.361517
O2	C16	1.409804
O3	C27	1.337669
O3	H46	0.965642
O4	C27	1.202612
N5	C9	1.344174
N5	N6	1.336831
N5	C12	1.440484
N6	C10	1.313797
N7	C13	1.271889
C8	C9	1.380282
C8	C10	1.416982
C8	C13	1.451023
C10	C11	1.487582
C11	H28	1.091572
C11	H30	1.087949
C11	H29	1.090629
C12	H31	1.088272
C12	H32	1.085474
C12	H33	1.090223
C13	H34	1.084950
C14	C18	1.393391
C14	C17	1.387503
C14	C16	1.503819
C15	C23	1.386873
C15	C22	1.386455
C16	H35	1.093884
C16	H36	1.092760
C17	H37	1.083034
C17	C20	1.385206
C18	H38	1.082061
C18	C21	1.380460
C19	C27	1.480587
C19	C21	1.394123
C19	C20	1.390369
C20	H39	1.080919
C21	H40	1.081590
C22	C24	1.383813
C22	H41	1.081771
C23	C25	1.388078
C23	H42	1.082247
C24	C26	1.387862
C24	H43	1.081870
C25	H44	1.082247
C25	C26	1.386157
C26	H45	1.081519

Total SCF energy

	Value	Units
Total Energy	-1238.76231577	Eh
Nuclear Repulsion	2507.26270791	Eh
Electronic Energy	-3746.02502368	Eh
One Electron Energy	-6670.60464690	Eh
Two Electron Energy	2924.57962323	Eh
Potential Energy	-2472.47933574	Eh
Kinetic Energy	1233.71701997	Eh
Virial Ratio	2.00408951
Dispersion correction	-0.028407448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92126	-9.96596	-0.04470
y	-4.43348	3.49800	-0.93548
z	4.29538	-3.60981	0.68557
μ [Debye]			2.95016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76231577	Eh
Final Single Point Energy	-1238.79072322
Nuclear Repulsion	2507.26270791	Eh
Dispersion correction	-0.028407448	Eh

Report data

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