fenpropimorph_CONF5_water

Title:	fenpropimorph_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437442
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_CONF5_water
O	0.126088	2.978216	0.026834
N	1.804973	0.728176	0.326123
C	3.033720	-0.014601	0.515176
C	3.147464	-1.285977	-0.327744
C	1.485498	1.580475	1.450236
C	1.780150	1.485580	-0.905361
C	0.136404	2.251267	1.244334
C	0.431449	2.163080	-1.092565
C	2.197985	-2.397816	0.143177
C	4.584503	-1.792914	-0.279179
C	-0.201789	3.206210	2.367493
C	0.402145	3.034975	-2.328538
C	0.734588	-2.073213	0.047525
C	-3.459956	-0.904878	-0.211555
C	-2.000821	-1.340579	-0.149124
C	-0.051780	-1.909467	1.184246
C	0.118710	-1.907787	-1.187228
C	-1.386091	-1.547311	1.088073
C	-1.218487	-1.542566	-1.284505
C	-3.952109	-0.735483	-1.648111
C	-3.614571	0.438448	0.512124
C	-4.337948	-1.956271	0.476452
H	3.098136	-0.303752	1.569588
H	3.914306	0.623851	0.323526
H	2.911994	-1.051280	-1.371532
H	2.254761	2.356812	1.621458
H	1.436773	0.972094	2.357129
H	1.951058	0.820869	-1.755313
H	2.579212	2.250800	-0.929863
H	-0.631617	1.462571	1.199900
H	-0.334049	1.376422	-1.185188
H	2.404659	-3.291718	-0.453779
H	2.448279	-2.656585	1.176961
H	4.704957	-2.704601	-0.866242
H	4.889205	-2.019715	0.745645
H	5.282045	-1.052136	-0.673407
H	0.542927	3.999632	2.457183
H	-1.177612	3.668685	2.212442
H	-0.238890	2.670682	3.316159
H	-0.573049	3.506730	-2.456626
H	1.159441	3.819960	-2.280608
H	0.596466	2.434479	-3.217318
H	0.392679	-2.041135	2.164388
H	0.693971	-2.044877	-2.096391
H	-1.953050	-1.413443	2.002069
H	-1.641722	-1.410822	-2.271451
H	-3.885977	-1.664340	-2.217609
H	-3.391572	0.030675	-2.187502
H	-4.999683	-0.429797	-1.644177
H	-3.327443	0.371600	1.562712
H	-4.653105	0.775012	0.477223
H	-2.998062	1.211304	0.046969
H	-4.246465	-2.928460	-0.011898
H	-5.389050	-1.662009	0.436035
H	-4.074965	-2.085746	1.527411

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	1.418051
O1	C8	1.418008
N2	C3	1.448198
N2	C6	1.445970
N2	C5	1.446412
C3	H24	1.104438
C3	H23	1.095236
C3	C4	1.529656
C4	C10	1.524606
C4	H25	1.095455
C4	C9	1.536054
C5	C7	1.520662
C5	H27	1.093141
C5	H26	1.106247
C6	H29	1.106645
C6	H28	1.092460
C6	C8	1.520870
C7	H30	1.101759
C7	C11	1.512540
C8	C12	1.512841
C8	H31	1.101543
C9	H33	1.094677
C9	C13	1.502014
C9	H32	1.094592
C10	H35	1.092953
C10	H36	1.091207
C10	H34	1.091020
C11	H39	1.090016
C11	H38	1.090942
C11	H37	1.091863
C12	H41	1.091786
C12	H42	1.090085
C12	H40	1.090854
C13	C16	1.391877
C13	C17	1.389707
C14	C20	1.527941
C14	C15	1.524076
C14	C22	1.532857
C14	C21	1.533669
C15	C19	1.393533
C15	C18	1.396885
C16	C18	1.385926
C16	H43	1.084232
C17	C19	1.389584
C17	H44	1.084572
C18	H45	1.083860
C19	H46	1.081918
C20	H48	1.091853
C20	H49	1.091270
C20	H47	1.091548
C21	H51	1.092267
C21	H50	1.091167
C21	H52	1.092593
C22	H53	1.091790
C22	H54	1.092263
C22	H55	1.091072

Solvation input


CPCM Dielectric	-0.02055601Eh
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	-912.07707879	Eh
Nuclear Repulsion	2002.77939672	Eh
Electronic Energy	-2914.85647551	Eh
One Electron Energy	-5216.47358683	Eh
Two Electron Energy	2301.61711132	Eh
Potential Energy	-1819.66157026	Eh
Kinetic Energy	907.58449147	Eh
Virial Ratio	2.00495005
Dispersion correction	-0.031549185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99711	2.52479	0.52768
y	3.57855	-4.05710	-0.47855
z	-0.38838	0.45446	0.06608
μ [Debye]			1.81846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07707879	Eh
Final Single Point Energy	-912.10862798
CPCM Dielectric	-0.02055601	Eh
Nuclear Repulsion	2002.77939672	Eh
Dispersion correction	-0.031549185	Eh

Report data

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