fenpropimorph_CONF26_octanol

Title:	fenpropimorph_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437490
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_octanol
O	0.194341	3.000704	0.343035
N	1.983958	0.823755	0.435826
C	3.227683	0.100124	0.302566
C	3.106289	-1.271567	-0.361715
C	2.061989	1.899305	1.400655
C	1.466125	1.315285	-0.822182
C	0.696165	2.542140	1.585073
C	0.106581	1.963241	-0.618018
C	2.135185	-2.205792	0.379354
C	4.492509	-1.905326	-0.428253
C	0.740955	3.717021	2.536598
C	-0.444996	2.550626	-1.897776
C	0.671140	-1.944059	0.151856
C	-3.552943	-1.069518	-0.537723
C	-2.086627	-1.424851	-0.314787
C	-0.181451	-1.568744	1.186973
C	0.109640	-2.084226	-1.111742
C	-1.523705	-1.313658	0.959738
C	-1.237961	-1.828148	-1.341998
C	-4.007222	-1.354567	-1.968660
C	-3.741820	0.428004	-0.262998
C	-4.440986	-1.876920	0.416309
H	3.631977	-0.053239	1.309181
H	3.984824	0.693385	-0.241991
H	2.753467	-1.149711	-1.391577
H	2.793626	2.675589	1.107753
H	2.391905	1.494243	2.361059
H	1.349528	0.488608	-1.525224
H	2.153675	2.044225	-1.291853
H	0.016708	1.774704	1.988630
H	-0.584297	1.188111	-0.252533
H	2.351069	-3.231874	0.063589
H	2.354299	-2.169585	1.451073
H	5.204234	-1.259676	-0.946433
H	4.467727	-2.857896	-0.959870
H	4.890618	-2.097275	0.571487
H	1.088257	3.394724	3.518768
H	1.416317	4.496939	2.179849
H	-0.249026	4.156630	2.666451
H	-1.416426	3.018375	-1.731042
H	0.226126	3.302284	-2.318264
H	-0.581128	1.766145	-2.643238
H	0.216204	-1.451535	2.188616
H	0.731487	-2.394171	-1.944855
H	-2.136841	-1.003928	1.798034
H	-1.613360	-1.947971	-2.349622
H	-3.903153	-2.409197	-2.232088
H	-3.453321	-0.767782	-2.703946
H	-5.061625	-1.094404	-2.080053
H	-3.466877	0.694827	0.758941
H	-4.785144	0.718814	-0.408331
H	-3.133476	1.033481	-0.938795
H	-4.329098	-2.950603	0.251703
H	-5.492963	-1.626257	0.261689
H	-4.213059	-1.677047	1.464161

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	1.415898
O1	C8	1.416917
N2	C3	1.445079
N2	C6	1.446491
N2	C5	1.446994
C3	H24	1.105334
C3	H23	1.095558
C3	C4	1.528902
C4	H25	1.095421
C4	C10	1.525675
C4	C9	1.537856
C5	H26	1.106210
C5	H27	1.093296
C5	C7	1.520764
C6	H28	1.091448
C6	H29	1.106648
C6	C8	1.519832
C7	C11	1.512531
C7	H30	1.101580
C8	C12	1.512296
C8	H31	1.100781
C9	H32	1.095061
C9	H33	1.094488
C9	C13	1.504556
C10	H35	1.091156
C10	H34	1.091754
C10	H36	1.093076
C11	H38	1.091630
C11	H37	1.090482
C11	H39	1.090954
C12	H42	1.090714
C12	H40	1.090993
C12	H41	1.091881
C13	C16	1.392566
C13	C17	1.389823
C14	C21	1.534184
C14	C15	1.525138
C14	C20	1.528137
C14	C22	1.533198
C15	C18	1.397734
C15	C19	1.392137
C16	C18	1.385045
C16	H43	1.084046
C17	C19	1.390907
C17	H44	1.084821
C18	H45	1.083794
C19	H46	1.081937
C20	H49	1.091723
C20	H47	1.092002
C20	H48	1.091681
C21	H51	1.092802
C21	H50	1.091397
C21	H52	1.092422
C22	H55	1.090823
C22	H54	1.092426
C22	H53	1.091975

Solvation input


CPCM Dielectric	-0.01626320Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09167134	Eh
Nuclear Repulsion	1993.18011297	Eh
Electronic Energy	-2905.27178430	Eh
One Electron Energy	-5197.00650650	Eh
Two Electron Energy	2291.73472220	Eh
Potential Energy	-1819.66615739	Eh
Kinetic Energy	907.57448606	Eh
Virial Ratio	2.00497721
Dispersion correction	-0.031392312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19629	2.69677	0.50048
y	2.84531	-3.29410	-0.44879
z	-1.94658	1.95921	0.01263
μ [Debye]			1.70897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09167134	Eh
Final Single Point Energy	-912.12306365
CPCM Dielectric	-0.0162632	Eh
Nuclear Repulsion	1993.18011297	Eh
Dispersion correction	-0.031392312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License