fenpropimorph_CONF1_gas

Title:	fenpropimorph_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437526
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_gas
O	-0.026140	2.782448	-0.168362
N	1.839443	0.719442	0.234499
C	3.087566	0.027856	0.445606
C	3.191579	-1.305805	-0.298235
C	1.446774	1.587036	1.318374
C	1.753939	1.404380	-1.032663
C	0.041654	2.119944	1.075123
C	0.348546	1.950194	-1.243281
C	2.238221	-2.371466	0.264269
C	4.627746	-1.816040	-0.239797
C	-0.396960	3.093491	2.148314
C	0.233356	2.758652	-2.518108
C	0.776924	-2.031040	0.190935
C	-3.379312	-0.752873	-0.096826
C	-1.944318	-1.250204	0.034355
C	0.029830	-1.788626	1.332018
C	0.122635	-1.939821	-1.034130
C	-1.302005	-1.403186	1.257187
C	-1.202941	-1.555002	-1.109480
C	-3.389901	0.525666	-0.946386
C	-4.004073	-0.424961	1.259325
C	-4.237488	-1.827326	-0.776205
H	3.189901	-0.176483	1.517240
H	3.953828	0.659903	0.178503
H	2.939499	-1.144225	-1.352518
H	2.141504	2.436964	1.456800
H	1.447410	1.012475	2.248967
H	1.976440	0.706535	-1.843535
H	2.486462	2.231264	-1.106840
H	-0.635885	1.252406	1.066742
H	-0.330722	1.085837	-1.294936
H	2.418229	-3.306467	-0.276468
H	2.514386	-2.571472	1.305033
H	4.736851	-2.762294	-0.770967
H	4.946529	-1.981880	0.792043
H	5.322851	-1.104464	-0.687344
H	-1.407734	3.453102	1.956708
H	-0.394436	2.609774	3.125670
H	0.266075	3.958341	2.195645
H	-0.784372	3.123961	-2.654041
H	0.902524	3.620036	-2.503870
H	0.486448	2.145372	-3.383487
H	0.500188	-1.875019	2.305075
H	0.663920	-2.154230	-1.949281
H	-1.829846	-1.207642	2.180723
H	-1.663866	-1.479898	-2.087468
H	-3.014035	0.349592	-1.954999
H	-2.772609	1.306288	-0.497715
H	-4.406019	0.914752	-1.041241
H	-5.023082	-0.060928	1.119442
H	-3.451428	0.355355	1.785924
H	-4.059878	-1.300219	1.908846
H	-3.866716	-2.077076	-1.770801
H	-5.268168	-1.483742	-0.888102
H	-4.251464	-2.746865	-0.189468

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	1.410589
O1	C8	1.410137
N2	C3	1.442452
N2	C6	1.442966
N2	C5	1.442807
C3	H24	1.105096
C3	H23	1.095731
C3	C4	1.530611
C4	C10	1.525231
C4	H25	1.095977
C4	C9	1.536534
C5	H27	1.093675
C5	H26	1.106431
C5	C7	1.522342
C6	H29	1.107172
C6	H28	1.092707
C6	C8	1.522302
C7	C11	1.513907
C7	H30	1.100796
C8	C12	1.513954
C8	H31	1.100539
C9	H33	1.095198
C9	C13	1.502217
C9	H32	1.095001
C10	H35	1.092620
C10	H36	1.090784
C10	H34	1.090615
C11	H38	1.090511
C11	H37	1.089815
C11	H39	1.090789
C12	H41	1.090858
C12	H42	1.090435
C12	H40	1.089816
C13	C17	1.391833
C13	C16	1.385274
C14	C15	1.524387
C14	C21	1.528724
C14	C22	1.533777
C14	C20	1.535098
C15	C18	1.389708
C15	C19	1.396746
C16	C18	1.388506
C16	H43	1.084223
C17	H44	1.084648
C17	C19	1.382358
C18	H45	1.081560
C19	H46	1.083768
C20	H48	1.091662
C20	H49	1.092191
C20	H47	1.090678
C21	H50	1.091085
C21	H52	1.091361
C21	H51	1.091612
C22	H53	1.090444
C22	H54	1.092187
C22	H55	1.090875

Total SCF energy

	Value	Units
Total Energy	-912.07082941	Eh
Nuclear Repulsion	2027.81758802	Eh
Electronic Energy	-2939.88841743	Eh
One Electron Energy	-5265.64116902	Eh
Two Electron Energy	2325.75275159	Eh
Potential Energy	-1819.69837943	Eh
Kinetic Energy	907.62755002	Eh
Virial Ratio	2.00489549
Dispersion correction	-0.033217190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07048	2.37652	0.30605
y	3.76646	-4.08283	-0.31637
z	-1.02572	1.04294	0.01721
μ [Debye]			1.11969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07082941	Eh
Final Single Point Energy	-912.1040466
Nuclear Repulsion	2027.81758802	Eh
Dispersion correction	-0.033217190	Eh

Report data

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