fenpropimorph_CONF47_gas

Title:	fenpropimorph_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437510
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_CONF47_gas
O	2.503464	4.497391	0.427606
N	2.466082	1.677389	0.392160
C	2.889642	0.336719	0.048913
C	1.736658	-0.598049	-0.319329
C	3.464984	2.407505	1.143054
C	2.040978	2.449783	-0.755948
C	2.926054	3.769384	1.558046
C	1.525769	3.814190	-0.320992
C	0.756615	-0.730096	0.853911
C	2.283832	-1.949100	-0.760156
C	3.966715	4.597550	2.281964
C	1.151475	4.681769	-1.504456
C	-0.525955	-1.413237	0.480109
C	-4.255303	-3.324602	-0.731861
C	-2.942026	-2.683176	-0.298102
C	-1.535044	-0.710370	-0.174640
C	-0.751443	-2.757292	0.738473
C	-2.711512	-1.329657	-0.553104
C	-1.934142	-3.380059	0.357830
C	-4.319168	-4.811159	-0.380925
C	-4.411979	-3.184534	-2.252002
C	-5.422751	-2.617635	-0.030377
H	3.404056	-0.086622	0.918564
H	3.630087	0.343005	-0.770720
H	1.190831	-0.173903	-1.169472
H	4.399182	2.549135	0.568864
H	3.721142	1.837987	2.040534
H	1.235505	1.925826	-1.275280
H	2.861640	2.584552	-1.485461
H	2.066143	3.594828	2.225127
H	0.633739	3.646375	0.304752
H	1.248830	-1.276400	1.665797
H	0.545107	0.269853	1.239231
H	2.968059	-1.843511	-1.603510
H	1.483758	-2.621805	-1.068172
H	2.832022	-2.435507	0.050657
H	3.557367	5.562553	2.579055
H	4.305102	4.085355	3.182896
H	4.834948	4.779355	1.647469
H	2.011183	4.855047	-2.152663
H	0.370803	4.203424	-2.096460
H	0.775843	5.649543	-1.174082
H	-1.398351	0.345229	-0.383372
H	0.008019	-3.335230	1.252648
H	-3.468122	-0.737840	-1.054385
H	-2.054974	-4.429825	0.587694
H	-4.248013	-4.981744	0.694582
H	-3.527232	-5.381696	-0.868998
H	-5.271177	-5.228562	-0.712214
H	-3.589748	-3.671329	-2.778248
H	-4.432192	-2.140825	-2.567277
H	-5.344342	-3.644466	-2.586196
H	-5.459312	-1.553700	-0.266079
H	-5.343358	-2.710955	1.053517
H	-6.375832	-3.053689	-0.336932

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	C8	1.408208
O1	C7	1.409422
N2	C5	1.447314
N2	C3	1.447279
N2	C6	1.447570
C3	C4	1.529302
C3	H23	1.095505
C3	H24	1.104580
C4	C10	1.522848
C4	H25	1.095705
C4	C9	1.534410
C5	H26	1.105658
C5	C7	1.522294
C5	H27	1.093361
C6	H29	1.106272
C6	C8	1.521918
C6	H28	1.092256
C7	C11	1.514230
C7	H30	1.102231
C8	C12	1.514390
C8	H31	1.102468
C9	H33	1.092294
C9	C13	1.500465
C9	H32	1.095392
C10	H34	1.091129
C10	H35	1.089736
C10	H36	1.092942
C11	H39	1.090626
C11	H38	1.090196
C11	H37	1.089523
C12	H42	1.089419
C12	H40	1.090548
C12	H41	1.090290
C13	C16	1.393190
C13	C17	1.387112
C14	C20	1.528753
C14	C21	1.534599
C14	C15	1.524556
C14	C22	1.534541
C15	C18	1.396487
C15	C19	1.389864
C16	C18	1.382327
C16	H43	1.084686
C17	C19	1.389786
C17	H44	1.084053
C18	H45	1.083508
C19	H46	1.081409
C20	H47	1.091273
C20	H49	1.091008
C20	H48	1.091279
C21	H52	1.092027
C21	H50	1.090857
C21	H51	1.090475
C22	H54	1.090797
C22	H53	1.090344
C22	H55	1.092008

Total SCF energy

	Value	Units
Total Energy	-912.07597915	Eh
Nuclear Repulsion	1834.23372434	Eh
Electronic Energy	-2746.30970349	Eh
One Electron Energy	-4878.12347577	Eh
Two Electron Energy	2131.81377227	Eh
Potential Energy	-1819.68763197	Eh
Kinetic Energy	907.61165282	Eh
Virial Ratio	2.00491876
Dispersion correction	-0.025871407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15506	2.17887	0.02380
y	-3.12429	2.78417	-0.34012
z	-4.11448	4.06189	-0.05259
μ [Debye]			0.87687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07597915	Eh
Final Single Point Energy	-912.10185056
Nuclear Repulsion	1834.23372434	Eh
Dispersion correction	-0.025871407	Eh

Report data

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