Fenpropathrin_CONF524_gas

Title:	Fenpropathrin_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412938
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_CONF524_gas
O	0.608058	2.014191	0.472364
O	1.009293	2.712583	-1.614887
O	-2.535705	-2.253021	1.344062
N	-1.801086	3.023814	2.497461
C	3.967092	1.848387	-1.097025
C	3.908573	3.200631	-0.457672
C	2.829388	2.167571	-0.136300
C	3.715877	1.684692	-2.579220
C	4.970814	0.825344	-0.607594
C	4.844436	3.547363	0.680361
C	3.578561	4.425908	-1.279340
C	1.426882	2.336025	-0.552201
C	-0.792992	2.139729	0.254710
C	-1.394199	0.822285	-0.169755
C	-1.351215	2.628689	1.517463
C	-1.693440	-0.152130	0.771326
C	-1.592653	0.572734	-1.521880
C	-2.208552	-1.373592	0.361384
C	-2.104276	-0.651968	-1.919552
C	-2.419753	-1.628780	-0.989005
C	-2.511713	-3.598330	1.105317
C	-3.612657	-4.341436	1.502263
C	-1.404249	-4.219976	0.542298
C	-3.601559	-5.718664	1.339370
C	-1.410879	-5.595737	0.375318
C	-2.506169	-6.350486	0.771001
H	2.920810	1.717027	0.845786
H	3.342451	0.680827	-2.788554
H	3.002316	2.385539	-2.997186
H	4.657579	1.801329	-3.119283
H	4.652150	-0.178801	-0.891576
H	5.947794	1.000768	-1.061972
H	5.104180	0.825670	0.472194
H	5.028985	2.718865	1.360839
H	5.809909	3.880068	0.294186
H	4.428818	4.363458	1.273264
H	2.876850	4.251393	-2.087873
H	3.152413	5.202855	-0.642048
H	4.495155	4.828969	-1.714465
H	-0.993676	2.895427	-0.510270
H	-1.550067	0.028805	1.829905
H	-1.344625	1.326527	-2.256649
H	-2.271548	-0.848713	-2.969968
H	-2.834948	-2.573723	-1.313934
H	-4.464253	-3.840061	1.942970
H	-0.542595	-3.636601	0.243472
H	-4.459318	-6.297952	1.654388
H	-0.547732	-6.080657	-0.061060
H	-2.502391	-7.424257	0.642417

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	1.350475
O1	C13	1.423402
O2	C12	1.202280
O3	C18	1.358705
O3	C21	1.366540
N4	C15	1.148435
C5	C9	1.514469
C5	C8	1.512219
C5	C7	1.522906
C5	C6	1.496917
C6	C10	1.513665
C6	C11	1.511737
C6	C7	1.528114
C7	C12	1.472540
C7	H27	1.084362
C8	H28	1.091335
C8	H30	1.091822
C8	H29	1.083998
C9	H33	1.087993
C9	H31	1.091100
C9	H32	1.091661
C10	H35	1.091770
C10	H34	1.087896
C10	H36	1.091001
C11	H38	1.091508
C11	H39	1.091758
C11	H37	1.084702
C13	C14	1.509066
C13	C15	1.464664
C13	H40	1.093868
C14	C16	1.387322
C14	C17	1.389209
C16	C18	1.387574
C16	H41	1.083459
C17	H42	1.081484
C17	C19	1.385567
C18	C20	1.390423
C19	H43	1.081694
C19	C20	1.385498
C20	H44	1.082073
C21	C22	1.386308
C21	C23	1.389212
C22	C24	1.386872
C22	H45	1.082042
C23	C25	1.385873
C23	H46	1.082622
C24	H47	1.081925
C24	C26	1.386406
C25	H48	1.081941
C25	C26	1.387758
C26	H49	1.081449

Total SCF energy

	Value	Units
Total Energy	-1132.67586711	Eh
Nuclear Repulsion	2181.11360095	Eh
Electronic Energy	-3313.78946806	Eh
One Electron Energy	-5870.76617792	Eh
Two Electron Energy	2556.97670986	Eh
Potential Energy	-2260.39842678	Eh
Kinetic Energy	1127.72255966	Eh
Virial Ratio	2.00439231
Dispersion correction	-0.023032094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.66998	-30.59420	1.07578
y	6.66090	-7.81277	-1.15187
z	-11.17805	10.05539	-1.12267
μ [Debye]			4.91855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67586711	Eh
Final Single Point Energy	-1132.69889921
Nuclear Repulsion	2181.11360095	Eh
Dispersion correction	-0.023032094	Eh

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