fenpropimorph_CONF26_gas

Title:	fenpropimorph_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437517
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF26_gas
O	0.197274	2.970949	0.361134
N	2.007249	0.813507	0.452485
C	3.251537	0.101822	0.299893
C	3.122934	-1.272895	-0.356448
C	2.094344	1.904330	1.396754
C	1.444637	1.270925	-0.799133
C	0.726835	2.545201	1.594046
C	0.085240	1.909174	-0.562394
C	2.124801	-2.181849	0.378023
C	4.500903	-1.927571	-0.402677
C	0.789932	3.743473	2.517554
C	-0.520242	2.450982	-1.838778
C	0.667836	-1.892430	0.137624
C	-3.556223	-1.048356	-0.562387
C	-2.082424	-1.369114	-0.342466
C	-0.179037	-1.478343	1.160336
C	0.108269	-2.054143	-1.122247
C	-1.519000	-1.229531	0.927554
C	-1.235347	-1.791230	-1.360670
C	-3.993842	-1.298516	-2.005642
C	-3.801895	0.430888	-0.237406
C	-4.416024	-1.925144	0.357509
H	3.673251	-0.048331	1.300451
H	3.999448	0.695876	-0.258036
H	2.786102	-1.151429	-1.391939
H	2.815312	2.680547	1.077248
H	2.446332	1.515746	2.356949
H	1.310175	0.424406	-1.473863
H	2.110298	1.995474	-1.306218
H	0.065572	1.779586	2.032211
H	-0.575410	1.130970	-0.152908
H	2.320910	-3.215363	0.073860
H	2.335886	-2.143095	1.451217
H	5.228869	-1.293899	-0.911443
H	4.469654	-2.881513	-0.930164
H	4.879958	-2.121655	0.603472
H	1.153115	3.449167	3.502685
H	1.458774	4.510005	2.124067
H	-0.196704	4.188302	2.643875
H	-1.481244	2.925822	-1.640862
H	0.130680	3.188735	-2.310284
H	-0.687939	1.639012	-2.547265
H	0.223067	-1.332426	2.155415
H	0.728149	-2.393800	-1.945297
H	-2.133340	-0.902437	1.758036
H	-1.612513	-1.930812	-2.364582
H	-3.863213	-2.341793	-2.298214
H	-3.444942	-0.675526	-2.713953
H	-5.052310	-1.059194	-2.118893
H	-3.541386	0.672249	0.793563
H	-4.853887	0.688083	-0.378944
H	-3.208659	1.078946	-0.884864
H	-4.248426	-2.984571	0.159198
H	-5.477136	-1.717724	0.204258
H	-4.199151	-1.749383	1.411491

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	C7	1.407753
O1	C8	1.411673
N2	C3	1.441538
N2	C6	1.446482
N2	C5	1.445380
C3	H24	1.106145
C3	H23	1.096132
C3	C4	1.528780
C4	H25	1.095651
C4	C10	1.526282
C4	C9	1.536852
C5	H26	1.106522
C5	H27	1.094014
C5	C7	1.523063
C6	H28	1.090841
C6	H29	1.106893
C6	C8	1.520318
C7	C11	1.514168
C7	H30	1.102463
C8	C12	1.513050
C8	H31	1.099881
C9	H32	1.095046
C9	H33	1.094442
C9	C13	1.504760
C10	H35	1.090516
C10	H34	1.091017
C10	H36	1.092560
C11	H38	1.090758
C11	H37	1.090413
C11	H39	1.089624
C12	H41	1.091007
C12	H42	1.090583
C12	H40	1.090031
C13	C16	1.390900
C13	C17	1.387999
C14	C21	1.534318
C14	C15	1.524249
C14	C20	1.528750
C14	C22	1.534348
C15	C18	1.396381
C15	C19	1.390130
C16	C18	1.382605
C16	H43	1.083126
C17	C19	1.389702
C17	H44	1.084910
C18	H45	1.083561
C19	H46	1.081470
C20	H49	1.091080
C20	H47	1.091370
C20	H48	1.091381
C21	H51	1.092186
C21	H50	1.090421
C21	H52	1.091380
C22	H55	1.090323
C22	H54	1.092002
C22	H53	1.090780

Total SCF energy

	Value	Units
Total Energy	-912.07234575	Eh
Nuclear Repulsion	2000.16078983	Eh
Electronic Energy	-2912.23313558	Eh
One Electron Energy	-5210.26806830	Eh
Two Electron Energy	2298.03493272	Eh
Potential Energy	-1819.69641941	Eh
Kinetic Energy	907.62407366	Eh
Virial Ratio	2.00490101
Dispersion correction	-0.031809334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29054	2.55972	0.26918
y	2.48970	-2.84721	-0.35750
z	-1.87601	1.91262	0.03661
μ [Debye]			1.14128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07234575	Eh
Final Single Point Energy	-912.10415509
Nuclear Repulsion	2000.16078983	Eh
Dispersion correction	-0.031809334	Eh

Report data

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