fenpropimorph_CONF12_water

Title:	fenpropimorph_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437457
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_CONF12_water
O	0.182757	3.006520	0.146630
N	1.955588	0.822032	0.433125
C	3.199868	0.087058	0.362468
C	3.106114	-1.299257	-0.276502
C	2.047175	1.981673	1.295982
C	1.458251	1.227142	-0.864397
C	0.690470	2.657433	1.424685
C	0.098789	1.888388	-0.722875
C	2.130110	-2.240468	0.446974
C	4.500815	-1.918786	-0.288405
C	0.761021	3.913950	2.263997
C	-0.446948	2.356905	-2.053049
C	0.664315	-1.971602	0.237780
C	-3.544007	-1.026602	-0.439101
C	-2.091218	-1.402454	-0.171168
C	-0.196167	-1.747535	1.304351
C	0.107948	-1.960544	-1.041355
C	-1.543871	-1.466053	1.106855
C	-1.233130	-1.676993	-1.240151
C	-3.578534	0.241431	-1.301939
C	-4.316975	-0.748120	0.848920
C	-4.242319	-2.168764	-1.185592
H	3.567146	-0.040112	1.386652
H	3.976449	0.664732	-0.170432
H	2.788217	-1.199980	-1.319653
H	2.787718	2.716654	0.930112
H	2.375092	1.666702	2.289804
H	1.349123	0.357511	-1.512324
H	2.154564	1.921204	-1.371330
H	0.000802	1.944631	1.902231
H	-0.592395	1.147224	-0.292670
H	2.342320	-3.260014	0.108100
H	2.353899	-2.227624	1.518122
H	5.219334	-1.276591	-0.800474
H	4.499977	-2.883375	-0.797674
H	4.869719	-2.082629	0.727040
H	-0.219939	4.380378	2.361408
H	1.111623	3.673990	3.267808
H	1.447853	4.645020	1.834122
H	-1.427298	2.821076	-1.939245
H	0.220659	3.077186	-2.529529
H	-0.560687	1.507527	-2.727320
H	0.194250	-1.766054	2.315600
H	0.736023	-2.158381	-1.902958
H	-2.158272	-1.277852	1.977188
H	-1.611323	-1.661447	-2.255689
H	-3.077021	0.098811	-2.260316
H	-3.094751	1.077466	-0.792378
H	-4.610124	0.532870	-1.511779
H	-4.357218	-1.621347	1.502713
H	-5.345546	-0.474181	0.608309
H	-3.884799	0.078367	1.416093
H	-3.762114	-2.389774	-2.139984
H	-5.281756	-1.907415	-1.395839
H	-4.243501	-3.085458	-0.592817

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	1.418823
O1	C8	1.418911
N2	C3	1.446863
N2	C6	1.447419
N2	C5	1.448336
C3	H24	1.104884
C3	H23	1.095453
C3	C4	1.529360
C4	H25	1.095024
C4	C10	1.526155
C4	C9	1.536841
C5	H26	1.105650
C5	H27	1.092895
C5	C7	1.521139
C6	H28	1.089943
C6	H29	1.106144
C6	C8	1.518358
C7	C11	1.512699
C7	H30	1.100808
C8	H31	1.100970
C8	C12	1.512184
C9	H32	1.095145
C9	H33	1.094351
C9	C13	1.504861
C10	H35	1.090774
C10	H34	1.091283
C10	H36	1.092732
C11	H39	1.091327
C11	H38	1.090018
C11	H37	1.090562
C12	H40	1.090638
C12	H42	1.090422
C12	H41	1.091575
C13	C16	1.388600
C13	C17	1.394938
C14	C21	1.527753
C14	C15	1.524352
C14	C22	1.532783
C14	C20	1.534141
C15	C18	1.391753
C15	C19	1.398003
C16	C18	1.390878
C16	H43	1.084155
C17	C19	1.385067
C17	H44	1.084425
C18	H45	1.081845
C19	H46	1.083785
C20	H48	1.092087
C20	H49	1.092313
C20	H47	1.091028
C21	H52	1.091578
C21	H51	1.091281
C21	H50	1.091600
C22	H55	1.091655
C22	H54	1.092216
C22	H53	1.091012

Solvation input


CPCM Dielectric	-0.02058323Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.07850999	Eh
Nuclear Repulsion	1995.49042213	Eh
Electronic Energy	-2907.56893212	Eh
One Electron Energy	-5201.79254106	Eh
Two Electron Energy	2294.22360894	Eh
Potential Energy	-1819.66492089	Eh
Kinetic Energy	907.58641090	Eh
Virial Ratio	2.00494950
Dispersion correction	-0.031457262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96821	2.54370	0.57549
y	2.93391	-3.43019	-0.49627
z	-2.30570	2.26164	-0.04406
μ [Debye]			1.93481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07850999	Eh
Final Single Point Energy	-912.10996725
CPCM Dielectric	-0.02058323	Eh
Nuclear Repulsion	1995.49042213	Eh
Dispersion correction	-0.031457262	Eh

Report data

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