fenpropimorph_CONF22_water

Title:	fenpropimorph_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437452
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_CONF22_water
O	0.286387	3.063114	-0.239421
N	1.985981	0.872323	0.329968
C	3.207523	0.095393	0.311555
C	3.058902	-1.365771	-0.114061
C	2.177818	2.161116	0.964519
C	1.423412	1.071193	-0.989837
C	0.861471	2.917635	1.049260
C	0.104834	1.818437	-0.895931
C	2.077547	-2.164275	0.759011
C	4.438044	-2.017840	-0.066264
C	1.038492	4.296091	1.646306
C	-0.493882	2.080449	-2.259747
C	0.613916	-1.921593	0.506391
C	-3.598681	-1.116687	-0.322385
C	-2.140537	-1.420614	0.001416
C	0.053418	-2.147098	-0.750900
C	-0.240599	-1.484868	1.509875
C	-1.286960	-1.897958	-0.997514
C	-1.586913	-1.236824	1.265196
C	-4.344845	-0.527615	0.873469
C	-4.306329	-2.408008	-0.748700
C	-3.660231	-0.100291	-1.469273
H	3.620845	0.107471	1.325916
H	3.969406	0.567764	-0.334600
H	2.717583	-1.409704	-1.153472
H	2.920917	2.779774	0.428335
H	2.559439	2.010708	1.977515
H	1.234590	0.109158	-1.465731
H	2.115612	1.627672	-1.649089
H	0.176067	2.336670	1.684850
H	-0.593927	1.200146	-0.311178
H	2.279621	-3.228078	0.595702
H	2.303998	-1.974342	1.812631
H	4.403924	-3.040112	-0.445100
H	4.821690	-2.057063	0.956060
H	5.161734	-1.467066	-0.669410
H	1.440729	4.217470	2.656350
H	1.728003	4.902054	1.056011
H	0.086881	4.824668	1.711744
H	-1.439274	2.618504	-2.181880
H	0.181185	2.662586	-2.889715
H	-0.693920	1.134683	-2.764487
H	0.676985	-2.511369	-1.559942
H	0.153893	-1.308886	2.504267
H	-1.669709	-2.078940	-1.995119
H	-2.196369	-0.880694	2.085027
H	-3.896941	0.406881	1.216829
H	-4.380461	-1.215544	1.720157
H	-5.375963	-0.309619	0.590080
H	-3.843700	-2.856335	-1.629423
H	-5.351849	-2.208218	-0.993403
H	-4.288384	-3.150236	0.051636
H	-4.698235	0.139400	-1.709867
H	-3.193314	-0.477789	-2.379840
H	-3.158630	0.831562	-1.198732

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	1.418656
O1	C8	1.418868
N2	C6	1.448419
N2	C5	1.449291
N2	C3	1.447800
C3	H23	1.095404
C3	C4	1.529130
C3	H24	1.105041
C4	H25	1.094899
C4	C10	1.526274
C4	C9	1.537180
C5	H26	1.105634
C5	H27	1.092894
C5	C7	1.520615
C6	H28	1.089789
C6	H29	1.106084
C6	C8	1.518499
C7	H30	1.100579
C7	C11	1.512594
C8	H31	1.101130
C8	C12	1.512318
C9	H33	1.094290
C9	C13	1.504967
C9	H32	1.095071
C10	H34	1.090743
C10	H36	1.091267
C10	H35	1.092643
C11	H38	1.091359
C11	H37	1.090030
C11	H39	1.090522
C12	H40	1.090565
C12	H42	1.090528
C12	H41	1.091540
C13	C17	1.388490
C13	C16	1.394916
C14	C15	1.524271
C14	C21	1.532978
C14	C20	1.527689
C14	C22	1.533689
C15	C19	1.391912
C15	C18	1.397967
C16	C18	1.385461
C16	H43	1.084471
C17	C19	1.390667
C17	H44	1.084163
C18	H45	1.083728
C19	H46	1.081845
C20	H49	1.091346
C20	H47	1.091694
C20	H48	1.091511
C21	H51	1.092203
C21	H50	1.091190
C21	H52	1.091679
C22	H55	1.092312
C22	H53	1.092149
C22	H54	1.090710

Solvation input


CPCM Dielectric	-0.02050006Eh
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	-912.07902378	Eh
Nuclear Repulsion	1987.66474623	Eh
Electronic Energy	-2899.74377002	Eh
One Electron Energy	-5186.13146103	Eh
Two Electron Energy	2286.38769101	Eh
Potential Energy	-1819.66340685	Eh
Kinetic Energy	907.58438307	Eh
Virial Ratio	2.00495231
Dispersion correction	-0.031087533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96059	2.50967	0.54908
y	2.30701	-2.83242	-0.52541
z	-2.88713	2.89572	0.00859
μ [Debye]			1.93180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07902378	Eh
Final Single Point Energy	-912.11011132
CPCM Dielectric	-0.02050006	Eh
Nuclear Repulsion	1987.66474623	Eh
Dispersion correction	-0.031087533	Eh

Report data

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