fenpropimorph_CONF34_octanol

Title:	fenpropimorph_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437485
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_CONF34_octanol
O	1.980294	4.110973	-0.772612
N	1.801628	1.398507	-0.002274
C	2.045653	0.237821	0.831504
C	2.458772	-1.020216	0.069951
C	1.101882	2.439881	0.723127
C	3.010620	1.931429	-0.597459
C	0.789912	3.611586	-0.192083
C	2.693449	3.121262	-1.490348
C	1.481424	-1.393706	-1.059081
C	2.663544	-2.160755	1.059418
C	0.116000	4.746774	0.546672
C	3.949091	3.760484	-2.041352
C	0.080525	-1.700712	-0.608337
C	-3.973218	-2.543628	0.785276
C	-2.555035	-2.279296	0.290032
C	-0.328815	-3.003858	-0.350568
C	-0.861702	-0.688557	-0.421198
C	-1.617635	-3.288248	0.088812
C	-2.143926	-0.971593	0.018088
C	-4.186734	-1.806537	2.113451
C	-4.239416	-4.030640	1.012862
C	-4.982726	-2.028087	-0.247621
H	1.123746	0.024375	1.381449
H	2.811598	0.450350	1.598551
H	3.424696	-0.838596	-0.413487
H	1.682598	2.802358	1.591154
H	0.164045	2.034275	1.111947
H	3.491577	1.165632	-1.209551
H	3.742876	2.235926	0.173219
H	0.120012	3.251615	-0.989080
H	2.073379	2.760663	-2.326116
H	1.460709	-0.581066	-1.788425
H	1.888966	-2.264303	-1.580356
H	1.751242	-2.389148	1.614556
H	3.435610	-1.910068	1.789982
H	2.979886	-3.074533	0.553124
H	0.745219	5.129010	1.352756
H	-0.114985	5.573201	-0.126943
H	-0.823035	4.407208	0.984943
H	4.591424	4.131235	-1.240142
H	4.521112	3.035475	-2.621343
H	3.710481	4.595514	-2.701323
H	0.367012	-3.821930	-0.500674
H	-0.584665	0.338564	-0.626491
H	-1.876912	-4.322759	0.270697
H	-2.836498	-0.148163	0.148625
H	-4.059876	-0.727791	2.009026
H	-3.484077	-2.150305	2.875315
H	-5.196872	-1.980921	2.491218
H	-4.129224	-4.614778	0.097086
H	-5.262601	-4.172886	1.365774
H	-3.575897	-4.458858	1.766792
H	-4.882457	-0.955861	-0.423302
H	-6.004676	-2.206549	0.095073
H	-4.862379	-2.533633	-1.207989

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	1.415419
O1	C8	1.415367
N2	C6	1.449108
N2	C5	1.449245
N2	C3	1.449802
C3	H23	1.094491
C3	H24	1.104627
C3	C4	1.527510
C4	H25	1.095312
C4	C9	1.539291
C4	C10	1.523747
C5	H26	1.105482
C5	C7	1.519153
C5	H27	1.093268
C6	H29	1.105831
C6	C8	1.521036
C6	H28	1.091980
C7	H30	1.101612
C7	C11	1.512801
C8	C12	1.512894
C8	H31	1.101375
C9	H32	1.092133
C9	H33	1.093507
C9	C13	1.503310
C10	H36	1.091511
C10	H35	1.092087
C10	H34	1.092079
C11	H39	1.090492
C11	H38	1.090914
C11	H37	1.091692
C12	H40	1.091781
C12	H41	1.090521
C12	H42	1.090766
C13	C17	1.395446
C13	C16	1.390034
C14	C21	1.527698
C14	C15	1.525248
C14	C22	1.533547
C14	C20	1.533930
C15	C18	1.391831
C15	C19	1.397516
C16	H43	1.084412
C16	C18	1.391039
C17	C19	1.384623
C17	H44	1.083454
C18	H45	1.081906
C19	H46	1.083851
C20	H49	1.092473
C20	H47	1.091188
C20	H48	1.091943
C21	H52	1.091805
C21	H51	1.091645
C21	H50	1.091790
C22	H54	1.092552
C22	H55	1.091956
C22	H53	1.091140

Solvation input


CPCM Dielectric	-0.01588532Eh
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	-912.09455027	Eh
Nuclear Repulsion	1890.56931197	Eh
Electronic Energy	-2802.66386223	Eh
One Electron Energy	-4991.38381373	Eh
Two Electron Energy	2188.71995150	Eh
Potential Energy	-1819.66678381	Eh
Kinetic Energy	907.57223355	Eh
Virial Ratio	2.00498287
Dispersion correction	-0.027536167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.26932	3.32666	0.05734
y	-0.99718	0.46544	-0.53174
z	5.20986	-4.96535	0.24451
μ [Debye]			1.49474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09455027	Eh
Final Single Point Energy	-912.12208643
CPCM Dielectric	-0.01588532	Eh
Nuclear Repulsion	1890.56931197	Eh
Dispersion correction	-0.027536167	Eh

Report data

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