fenpropimorph_CONF33_water

Title:	fenpropimorph_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437450
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_CONF33_water
O	2.063431	4.146504	-0.419502
N	1.822243	1.372952	0.076856
C	2.040946	0.136942	0.802514
C	2.424976	-1.054624	-0.071199
C	1.129847	2.352331	0.890377
C	3.049006	1.941465	-0.446218
C	0.853100	3.614173	0.093120
C	2.765356	3.214949	-1.225470
C	1.430568	-1.304753	-1.218458
C	2.608595	-2.284229	0.808548
C	0.184726	4.678495	0.933595
C	4.037805	3.874792	-1.707010
C	0.032407	-1.634137	-0.776099
C	-3.997632	-2.558379	0.629289
C	-2.587371	-2.266074	0.130328
C	-0.390336	-2.951533	-0.639992
C	-0.889075	-0.633621	-0.463459
C	-1.671886	-3.262275	-0.196853
C	-2.163858	-0.942822	-0.020646
C	-5.016538	-1.948903	-0.341325
C	-4.182014	-1.933349	2.017843
C	-4.274526	-4.056205	0.738545
H	1.115631	-0.104457	1.334767
H	2.810873	0.264542	1.583190
H	3.390592	-0.850326	-0.544790
H	1.703117	2.616332	1.797631
H	0.178572	1.930575	1.224853
H	3.530915	1.229692	-1.118954
H	3.770974	2.161146	0.361273
H	0.191273	3.351235	-0.745699
H	2.145412	2.952525	-2.095365
H	1.413263	-0.426680	-1.865494
H	1.817220	-2.126829	-1.825552
H	1.692529	-2.541199	1.343821
H	3.386891	-2.119260	1.555159
H	2.901478	-3.154442	0.218823
H	-0.764617	4.307758	1.320271
H	0.804334	4.966386	1.784470
H	-0.026230	5.572592	0.346108
H	4.684706	4.152061	-0.872807
H	4.593959	3.193307	-2.350840
H	3.823064	4.773364	-2.286511
H	0.291431	-3.757895	-0.886067
H	-0.603457	0.405637	-0.570284
H	-1.943181	-4.305997	-0.110771
H	-2.840719	-0.128607	0.210429
H	-4.916059	-2.376265	-1.340806
H	-4.903193	-0.867404	-0.429494
H	-6.034865	-2.143387	0.002247
H	-3.466587	-2.343139	2.733680
H	-5.185664	-2.136562	2.397579
H	-4.052395	-0.850240	2.001472
H	-4.192730	-4.562263	-0.225324
H	-5.290355	-4.216265	1.104050
H	-3.596191	-4.550411	1.436693

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	1.418118
O1	C8	1.417772
N2	C6	1.449745
N2	C5	1.449280
N2	C3	1.449873
C3	H23	1.094429
C3	H24	1.103868
C3	C4	1.526657
C4	H25	1.094733
C4	C9	1.538706
C4	C10	1.523023
C5	H26	1.105190
C5	C7	1.518042
C5	H27	1.093013
C6	H29	1.105233
C6	C8	1.519688
C6	H28	1.091527
C7	H30	1.100349
C7	C11	1.511920
C8	C12	1.512085
C8	H31	1.099961
C9	H32	1.090856
C9	H33	1.092644
C9	C13	1.503007
C10	H36	1.091250
C10	H35	1.091049
C10	H34	1.091663
C11	H39	1.090437
C11	H37	1.090053
C11	H38	1.091230
C12	H40	1.091446
C12	H41	1.090067
C12	H42	1.090581
C13	C17	1.395674
C13	C16	1.390241
C14	C20	1.533533
C14	C15	1.524218
C14	C22	1.527118
C14	C21	1.533865
C15	C18	1.391969
C15	C19	1.397552
C16	H43	1.084241
C16	C18	1.391152
C17	H44	1.083073
C17	C19	1.384471
C18	H45	1.081835
C19	H46	1.083735
C20	H48	1.090991
C20	H47	1.091649
C20	H49	1.092179
C21	H52	1.090960
C21	H51	1.092158
C21	H50	1.091873
C22	H54	1.091385
C22	H55	1.091691
C22	H53	1.091709

Solvation input


CPCM Dielectric	-0.01907778Eh
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	-912.07990445	Eh
Nuclear Repulsion	1890.67847122	Eh
Electronic Energy	-2802.75837568	Eh
One Electron Energy	-4991.67421069	Eh
Two Electron Energy	2188.91583501	Eh
Potential Energy	-1819.68424160	Eh
Kinetic Energy	907.60433714	Eh
Virial Ratio	2.00493119
Dispersion correction	-0.027521601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25738	3.29730	0.03992
y	-1.46885	0.86229	-0.60656
z	5.22998	-5.02363	0.20635
μ [Debye]			1.63168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07990445	Eh
Final Single Point Energy	-912.10742606
CPCM Dielectric	-0.01907778	Eh
Nuclear Repulsion	1890.67847122	Eh
Dispersion correction	-0.027521601	Eh

Report data

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