Fenpropathrin_CONF490_gas

Title:	Fenpropathrin_CONF490_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412954
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_CONF490_gas
O	0.507278	2.331142	0.093811
O	1.751439	1.670741	-1.647755
O	-2.568535	-2.563612	-0.829801
N	-2.436192	3.792252	-0.440209
C	4.198160	2.167198	0.253718
C	3.929605	3.525657	-0.313358
C	2.775111	2.711660	0.267217
C	4.587721	1.018810	-0.649894
C	4.853752	2.030455	1.611768
C	4.312217	4.767328	0.463862
C	4.028100	3.769851	-1.802080
C	1.683410	2.171872	-0.559170
C	-0.670956	1.866029	-0.540219
C	-1.209445	0.634332	0.147013
C	-1.650325	2.954987	-0.472834
C	-1.607169	-0.448326	-0.617589
C	-1.331834	0.599636	1.531709
C	-2.153141	-1.570006	-0.002732
C	-1.867554	-0.524743	2.132847
C	-2.286683	-1.611926	1.378411
C	-2.687647	-3.843326	-0.361160
C	-3.899844	-4.490139	-0.539915
C	-1.613312	-4.499987	0.225296
C	-4.035662	-5.809004	-0.131206
C	-1.765712	-5.813295	0.639980
C	-2.974367	-6.472625	0.464795
H	2.430904	3.053061	1.237162
H	4.323882	0.067786	-0.184209
H	4.122417	1.035838	-1.629031
H	5.670200	1.022473	-0.791951
H	4.527463	2.778518	2.331330
H	4.627344	1.052643	2.039837
H	5.939094	2.108263	1.523267
H	3.718772	5.618342	0.126151
H	4.158966	4.675598	1.537027
H	5.363081	5.013465	0.299242
H	3.391341	4.608446	-2.088856
H	5.054835	4.038875	-2.057394
H	3.743406	2.923763	-2.418195
H	-0.479652	1.648451	-1.595334
H	-1.505884	-0.434351	-1.695926
H	-1.022071	1.443540	2.133396
H	-1.975494	-0.558444	3.208681
H	-2.718503	-2.474590	1.867893
H	-4.724307	-3.962984	-1.001589
H	-0.665994	-3.991437	0.351549
H	-4.980936	-6.315488	-0.274159
H	-0.929525	-6.326122	1.096531
H	-3.085835	-7.498943	0.787222

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	1.354636
O1	C13	1.416531
O2	C12	1.200324
O3	C21	1.368020
O3	C18	1.357884
N4	C15	1.148766
C5	C7	1.523709
C5	C9	1.514199
C5	C8	1.512305
C5	C6	1.496365
C6	C7	1.527257
C6	C11	1.511828
C6	C10	1.514005
C7	H27	1.084355
C7	C12	1.471767
C8	H28	1.091293
C8	H29	1.084208
C8	H30	1.091767
C9	H32	1.091155
C9	H33	1.091721
C9	H31	1.088041
C10	H34	1.091078
C10	H36	1.091787
C10	H35	1.087926
C11	H38	1.091670
C11	H37	1.091304
C11	H39	1.084672
C13	C15	1.466129
C13	C14	1.509747
C13	H40	1.094169
C14	C17	1.390527
C14	C16	1.383817
C16	C18	1.390791
C16	H41	1.083173
C17	H42	1.081737
C17	C19	1.382965
C18	C20	1.388217
C19	C20	1.388096
C19	H43	1.081760
C20	H44	1.081781
C21	C23	1.389003
C21	C22	1.385548
C22	C24	1.387406
C22	H45	1.082023
C23	H46	1.082578
C23	C25	1.385629
C24	H47	1.081899
C24	C26	1.386347
C25	H48	1.081961
C25	C26	1.387895
C26	H49	1.081533

Total SCF energy

	Value	Units
Total Energy	-1132.67491228	Eh
Nuclear Repulsion	2161.99576425	Eh
Electronic Energy	-3294.67067653	Eh
One Electron Energy	-5832.47966749	Eh
Two Electron Energy	2537.80899096	Eh
Potential Energy	-2260.39998928	Eh
Kinetic Energy	1127.72507700	Eh
Virial Ratio	2.00438922
Dispersion correction	-0.022656033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.58219	-31.37108	1.21111
y	8.77751	-10.03090	-1.25340
z	4.58631	-3.63959	0.94671
μ [Debye]			5.04151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67491228	Eh
Final Single Point Energy	-1132.69756831
Nuclear Repulsion	2161.99576425	Eh
Dispersion correction	-0.022656033	Eh

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