Fenpropathrin_CONF119_gas

Title:	Fenpropathrin_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413041
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF119_gas
O	0.787090	1.337427	0.451818
O	0.805006	3.042438	-0.996071
O	-2.352207	-2.919265	-0.606080
N	-1.102087	1.019467	3.160971
C	3.632016	1.998781	-1.815689
C	3.933523	2.843273	-0.617201
C	2.818386	1.803650	-0.542135
C	3.011814	2.609004	-3.052449
C	4.547549	0.850954	-2.187667
C	5.156617	2.557964	0.227372
C	3.608775	4.319963	-0.613433
C	1.395178	2.162030	-0.428649
C	-0.611444	1.512224	0.641874
C	-1.396036	0.600587	-0.269413
C	-0.871577	1.228824	2.055330
C	-1.514175	-0.750160	0.034053
C	-1.949360	1.112337	-1.434418
C	-2.212806	-1.586223	-0.825402
C	-2.630945	0.262738	-2.293693
C	-2.771667	-1.080349	-1.993459
C	-2.398017	-3.406836	0.671859
C	-3.229098	-2.852072	1.636867
C	-1.623837	-4.519589	0.961090
C	-3.271432	-3.418027	2.901013
C	-1.685703	-5.083565	2.226646
C	-2.502963	-4.533570	3.202105
H	3.069793	0.915650	0.027309
H	2.345440	3.442569	-2.861915
H	3.805142	2.958538	-3.716148
H	2.439780	1.856245	-3.597426
H	4.940807	0.309588	-1.329702
H	4.009534	0.128839	-2.803815
H	5.397489	1.211832	-2.770133
H	6.037631	3.040149	-0.200768
H	5.019842	2.957354	1.233531
H	5.378132	1.497906	0.330519
H	2.710326	4.584645	-1.160530
H	3.479474	4.672822	0.411235
H	4.441213	4.877748	-1.046569
H	-0.896295	2.551636	0.454280
H	-1.075306	-1.145201	0.942615
H	-1.840651	2.161634	-1.673304
H	-3.067074	0.653166	-3.203273
H	-3.312945	-1.744427	-2.654399
H	-3.837578	-1.986694	1.407261
H	-0.984589	-4.939143	0.195538
H	-3.914035	-2.982322	3.654267
H	-1.083415	-5.953959	2.450696
H	-2.541855	-4.970616	4.190506

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	C12	1.350912
O1	C13	1.422172
O2	C12	1.202243
O3	C21	1.368558
O3	C18	1.358137
N4	C15	1.148655
C5	C7	1.523814
C5	C9	1.514620
C5	C8	1.512150
C5	C6	1.496812
C6	C10	1.513494
C6	C11	1.511982
C6	C7	1.526428
C7	C12	1.472018
C7	H27	1.084443
C8	H29	1.091806
C8	H28	1.084061
C8	H30	1.091269
C9	H33	1.091741
C9	H31	1.088041
C9	H32	1.091123
C10	H34	1.091784
C10	H35	1.091135
C10	H36	1.087856
C11	H38	1.091409
C11	H39	1.091643
C11	H37	1.084704
C13	C15	1.464869
C13	H40	1.093942
C13	C14	1.509010
C14	C16	1.389448
C14	C17	1.387549
C16	C18	1.387714
C16	H41	1.083581
C17	C19	1.387346
C17	H42	1.081623
C18	C20	1.390177
C19	H43	1.081655
C19	C20	1.383411
C20	H44	1.082046
C21	C22	1.389136
C21	C23	1.386084
C22	H45	1.082518
C22	C24	1.385699
C23	C25	1.386913
C23	H46	1.082004
C24	H47	1.081744
C24	C26	1.387673
C25	C26	1.386336
C25	H48	1.081913
C26	H49	1.081415

Total SCF energy

	Value	Units
Total Energy	-1132.67608506	Eh
Nuclear Repulsion	2214.91689982	Eh
Electronic Energy	-3347.59298488	Eh
One Electron Energy	-5938.58601874	Eh
Two Electron Energy	2590.99303386	Eh
Potential Energy	-2260.40042429	Eh
Kinetic Energy	1127.72433923	Eh
Virial Ratio	2.00439092
Dispersion correction	-0.023573636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.84080	-28.08472	0.75608
y	12.54769	-12.71099	-0.16330
z	-10.73876	9.74810	-0.99066
μ [Debye]			3.19471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67608506	Eh
Final Single Point Energy	-1132.6996587
Nuclear Repulsion	2214.91689982	Eh
Dispersion correction	-0.023573636	Eh

Report data

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