Fenpropathrin_CONF703_gas

Title:	Fenpropathrin_CONF703_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412901
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_CONF703_gas
O	0.312346	1.853555	0.722269
O	0.503815	3.538874	-0.731821
O	-2.504718	-2.338771	-0.877673
N	-1.817830	1.488844	3.229311
C	3.222673	1.201606	0.485640
C	2.912433	1.016273	-0.973566
C	2.435636	2.269569	-0.247207
C	2.621893	0.278927	1.526278
C	4.620162	1.616690	0.902031
C	3.985909	1.203526	-2.021959
C	1.899613	-0.018565	-1.409414
C	1.006650	2.629432	-0.130263
C	-1.093385	2.063661	0.786167
C	-1.804749	1.196980	-0.222953
C	-1.486403	1.736605	2.158248
C	-1.829265	-0.181137	-0.041090
C	-2.376351	1.770488	-1.347192
C	-2.428043	-0.987297	-0.997529
C	-2.990994	0.954167	-2.287226
C	-3.016442	-0.418526	-2.122444
C	-1.554976	-2.988277	-0.133919
C	-1.961509	-3.730138	0.962386
C	-0.215204	-2.929239	-0.493810
C	-1.013802	-4.419907	1.705736
C	0.723177	-3.609962	0.264222
C	0.328804	-4.356211	1.366360
H	3.003497	3.157551	-0.506345
H	1.685388	-0.187965	1.241043
H	3.332919	-0.523525	1.732900
H	2.450986	0.810454	2.462903
H	5.057018	2.381285	0.262204
H	4.601360	2.021806	1.915153
H	5.295607	0.759100	0.903772
H	3.536801	1.469550	-2.980193
H	4.701314	1.984240	-1.772911
H	4.545600	0.276965	-2.166228
H	1.067368	-0.148841	-0.723726
H	1.477850	0.252688	-2.379006
H	2.386679	-0.989892	-1.523147
H	-1.333932	3.115975	0.609285
H	-1.393988	-0.619946	0.849203
H	-2.334391	2.841344	-1.494439
H	-3.444692	1.392863	-3.165682
H	-3.488435	-1.057848	-2.856821
H	-3.009905	-3.765897	1.227258
H	0.088742	-2.359089	-1.362286
H	-1.329587	-5.000624	2.562054
H	1.768156	-3.559318	-0.012266
H	1.064463	-4.887888	1.954347

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	C13	1.422781
O1	C12	1.345680
O2	C12	1.200750
O3	C21	1.370050
O3	C18	1.358943
N4	C15	1.148218
C5	C7	1.515598
C5	C9	1.516131
C5	C6	1.503290
C5	C8	1.514992
C6	C7	1.525019
C6	C10	1.512132
C6	C11	1.512170
C7	C12	1.478235
C7	H27	1.085417
C8	H30	1.090411
C8	H29	1.091870
C8	H28	1.084615
C9	H32	1.091278
C9	H31	1.088498
C9	H33	1.091645
C10	H34	1.091182
C10	H35	1.087816
C10	H36	1.092054
C11	H39	1.092540
C11	H37	1.086173
C11	H38	1.091591
C13	H40	1.093853
C13	C15	1.464252
C13	C14	1.508475
C14	C16	1.390281
C14	C17	1.385480
C16	H41	1.083809
C16	C18	1.386797
C17	H42	1.081746
C17	C19	1.388463
C18	C20	1.391096
C19	C20	1.382782
C19	H43	1.081657
C20	H44	1.082044
C21	C23	1.388523
C21	C22	1.384742
C22	H45	1.081929
C22	C24	1.387984
C23	H46	1.082453
C23	C25	1.385119
C24	H47	1.081773
C24	C26	1.386299
C25	H48	1.082124
C25	C26	1.388210
C26	H49	1.081482

Total SCF energy

	Value	Units
Total Energy	-1132.67023839	Eh
Nuclear Repulsion	2340.51075306	Eh
Electronic Energy	-3473.18099146	Eh
One Electron Energy	-6189.26119159	Eh
Two Electron Energy	2716.08020014	Eh
Potential Energy	-2260.40407909	Eh
Kinetic Energy	1127.73384070	Eh
Virial Ratio	2.00437727
Dispersion correction	-0.028435823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.77290	-26.74113	1.03177
y	-2.33229	1.63307	-0.69922
z	-4.80193	3.83078	-0.97115
μ [Debye]			4.01620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67023839	Eh
Final Single Point Energy	-1132.69867422
Nuclear Repulsion	2340.51075306	Eh
Dispersion correction	-0.028435823	Eh

Report data

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