fenpropimorph_CONF37_gas

Title:	fenpropimorph_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437513
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_CONF37_gas
O	1.759469	3.985274	-0.910793
N	1.799779	1.321240	0.004275
C	2.111224	0.200161	0.865066
C	2.567695	-1.053619	0.121351
C	1.023318	2.336698	0.682292
C	2.961462	1.912989	-0.621328
C	0.620680	3.432240	-0.292563
C	2.543526	3.022279	-1.575623
C	1.594272	-1.458264	-1.000236
C	2.801199	-2.177032	1.124746
C	-0.130610	4.555571	0.390955
C	3.740193	3.731411	-2.174343
C	0.183722	-1.708807	-0.544684
C	-3.905864	-2.353626	0.836521
C	-2.470377	-2.156552	0.361492
C	-0.227668	-2.956791	-0.096142
C	-0.763848	-0.686787	-0.544991
C	-1.525349	-3.176176	0.349407
C	-2.054981	-0.906493	-0.100316
C	-4.185642	-1.411488	2.015103
C	-4.171724	-3.786394	1.298146
C	-4.869913	-2.035640	-0.314432
H	1.204740	-0.047805	1.425776
H	2.874548	0.466154	1.618152
H	3.529923	-0.850817	-0.362608
H	1.574200	2.787901	1.528156
H	0.121835	1.874066	1.093864
H	3.500212	1.152410	-1.191311
H	3.668094	2.319088	0.126630
H	-0.027463	2.974308	-1.058827
H	1.951286	2.557867	-2.381513
H	1.591078	-0.674379	-1.759667
H	1.987861	-2.356737	-1.484212
H	1.887522	-2.430662	1.664653
H	3.552222	-1.892502	1.863593
H	3.156662	-3.082193	0.630031
H	-0.420851	5.322374	-0.326461
H	-1.037599	4.176902	0.862818
H	0.482281	5.025864	1.160689
H	3.425999	4.504095	-2.875040
H	4.344185	4.203408	-1.398597
H	4.372405	3.026463	-2.714731
H	0.473359	-3.783782	-0.099557
H	-0.475489	0.294635	-0.901247
H	-1.788200	-4.170271	0.684710
H	-2.754401	-0.078995	-0.122926
H	-4.058401	-0.363857	1.740368
H	-3.513769	-1.616940	2.849703
H	-5.210778	-1.534336	2.370813
H	-4.017660	-4.510215	0.495976
H	-5.207517	-3.883380	1.627224
H	-3.536967	-4.071489	2.138928
H	-4.765660	-1.008531	-0.664894
H	-5.906144	-2.169150	0.003479
H	-4.692570	-2.693227	-1.166595

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	1.408863
O1	C8	1.408582
N2	C6	1.446048
N2	C5	1.446981
N2	C3	1.447335
C3	H23	1.094347
C3	H24	1.104787
C3	C4	1.527561
C4	H25	1.096005
C4	C9	1.539236
C4	C10	1.524265
C5	H26	1.105686
C5	C7	1.520747
C5	H27	1.093660
C6	H29	1.106204
C6	C8	1.521800
C6	H28	1.092526
C7	H30	1.103155
C7	C11	1.514433
C8	C12	1.514380
C8	H31	1.102672
C9	H32	1.091431
C9	H33	1.093800
C9	C13	1.503313
C10	H36	1.091061
C10	H35	1.091278
C10	H34	1.091161
C11	H38	1.090263
C11	H37	1.089455
C11	H39	1.090551
C12	H41	1.090582
C12	H42	1.090258
C12	H40	1.089374
C13	C16	1.388487
C13	C17	1.393705
C14	C15	1.524832
C14	C21	1.528595
C14	C22	1.534666
C14	C20	1.534586
C15	C18	1.390272
C15	C19	1.395875
C16	H43	1.084142
C16	C18	1.389467
C17	C19	1.383124
C17	H44	1.083171
C18	H45	1.081547
C19	H46	1.083722
C20	H48	1.090954
C20	H47	1.090505
C20	H49	1.092028
C21	H51	1.091130
C21	H50	1.091389
C21	H52	1.091380
C22	H54	1.092093
C22	H55	1.090895
C22	H53	1.090250

Total SCF energy

	Value	Units
Total Energy	-912.07511665	Eh
Nuclear Repulsion	1905.94400895	Eh
Electronic Energy	-2818.01912560	Eh
One Electron Energy	-5021.61093558	Eh
Two Electron Energy	2203.59180998	Eh
Potential Energy	-1819.68993139	Eh
Kinetic Energy	907.61481475	Eh
Virial Ratio	2.00491431
Dispersion correction	-0.028051035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41520	3.48586	0.07065
y	-0.59169	0.28679	-0.30490
z	5.00268	-4.83849	0.16419
μ [Debye]			0.89836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07511665	Eh
Final Single Point Energy	-912.10316768
Nuclear Repulsion	1905.94400895	Eh
Dispersion correction	-0.028051035	Eh

Report data

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