fenpropimorph_CONF1_water

Title:	fenpropimorph_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437462
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_CONF1_water
O	0.016574	2.875558	-0.195195
N	1.788502	0.724305	0.231127
C	3.023306	0.008427	0.467728
C	3.149916	-1.310595	-0.298601
C	1.419218	1.608849	1.311388
C	1.754362	1.420387	-1.033847
C	0.046037	2.210948	1.059140
C	0.379615	2.024608	-1.271140
C	2.235035	-2.414975	0.255607
C	4.598615	-1.782758	-0.253475
C	-0.345529	3.202976	2.131594
C	0.323613	2.833124	-2.548258
C	0.767746	-2.104613	0.194366
C	-3.384876	-0.803215	-0.077765
C	-1.952849	-1.311041	0.049040
C	0.025420	-1.863291	1.341356
C	0.107692	-2.011160	-1.030428
C	-1.307174	-1.469876	1.271362
C	-1.217533	-1.618389	-1.100783
C	-3.385826	0.489630	-0.903927
C	-4.013875	-0.498753	1.280486
C	-4.244280	-1.857151	-0.785602
H	3.089445	-0.214043	1.537919
H	3.899011	0.640887	0.238152
H	2.886091	-1.143198	-1.348726
H	2.151830	2.423809	1.461626
H	1.381012	1.037880	2.242776
H	1.965244	0.722519	-1.847330
H	2.520025	2.217481	-1.088614
H	-0.686673	1.389513	1.047842
H	-0.343665	1.197762	-1.337632
H	2.436742	-3.331289	-0.308020
H	2.522970	-2.621305	1.291282
H	4.727087	-2.725110	-0.787950
H	4.930753	-1.940353	0.775645
H	5.269365	-1.051498	-0.707229
H	-1.341193	3.609485	1.950426
H	-0.364398	2.710933	3.104328
H	0.359715	4.033813	2.189009
H	-0.674126	3.241874	-2.712703
H	1.034935	3.660596	-2.531611
H	0.564167	2.200187	-3.402554
H	0.500114	-1.948983	2.312420
H	0.646913	-2.221611	-1.947596
H	-1.828898	-1.269293	2.197690
H	-1.680644	-1.534703	-2.077062
H	-2.998282	0.332429	-1.911639
H	-2.778638	1.264222	-0.429795
H	-4.402090	0.878301	-1.001491
H	-5.033422	-0.135182	1.140500
H	-3.465248	0.274166	1.822572
H	-4.069384	-1.382951	1.918161
H	-3.868604	-2.087146	-1.783552
H	-5.271048	-1.501569	-0.896970
H	-4.274962	-2.788839	-0.217409

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	1.419835
O1	C8	1.419004
N2	C3	1.446790
N2	C6	1.444249
N2	C5	1.444213
C3	H24	1.104341
C3	H23	1.095069
C3	C4	1.530722
C4	C10	1.524370
C4	H25	1.095622
C4	C9	1.537468
C5	H27	1.093137
C5	H26	1.106097
C5	C7	1.520453
C6	H29	1.106616
C6	H28	1.092358
C6	C8	1.520303
C7	C11	1.512482
C7	H30	1.100794
C8	C12	1.512569
C8	H31	1.100559
C9	H33	1.094578
C9	C13	1.501004
C9	H32	1.094528
C10	H35	1.092813
C10	H36	1.091118
C10	H34	1.090961
C11	H38	1.090263
C11	H37	1.090605
C11	H39	1.091309
C12	H41	1.091314
C12	H42	1.090090
C12	H40	1.090689
C13	C17	1.394462
C13	C16	1.387397
C14	C15	1.524686
C14	C21	1.527476
C14	C22	1.533098
C14	C20	1.534273
C15	C18	1.391473
C15	C19	1.399016
C16	C18	1.391216
C16	H43	1.084271
C17	H44	1.084549
C17	C19	1.383994
C18	H45	1.081903
C19	H46	1.083788
C20	H48	1.092461
C20	H49	1.092418
C20	H47	1.091048
C21	H50	1.091447
C21	H52	1.091566
C21	H51	1.091903
C22	H53	1.090841
C22	H54	1.092288
C22	H55	1.091708

Solvation input


CPCM Dielectric	-0.02029768Eh
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	-912.07619704	Eh
Nuclear Repulsion	2016.96055324	Eh
Electronic Energy	-2929.03675028	Eh
One Electron Energy	-5244.79525672	Eh
Two Electron Energy	2315.75850644	Eh
Potential Energy	-1819.66766632	Eh
Kinetic Energy	907.59146927	Eh
Virial Ratio	2.00494135
Dispersion correction	-0.032514521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93003	2.49104	0.56102
y	4.03766	-4.48800	-0.45034
z	-1.00981	1.03250	0.02269
μ [Debye]			1.82949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07619704	Eh
Final Single Point Energy	-912.10871156
CPCM Dielectric	-0.02029768	Eh
Nuclear Repulsion	2016.96055324	Eh
Dispersion correction	-0.032514521	Eh

Report data

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