Fenpropathrin_CONF126_gas

Title:	Fenpropathrin_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413037
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_CONF126_gas
O	0.460070	1.653510	0.755605
O	0.722298	2.627186	-1.235686
O	-2.144966	-2.576000	-0.771191
N	-1.848193	1.780918	3.124639
C	3.431462	0.996428	-1.256591
C	3.797327	2.335570	-0.696931
C	2.595662	1.592499	-0.126100
C	2.860557	0.873994	-2.651204
C	4.245272	-0.227973	-0.894803
C	4.985474	2.467820	0.232880
C	3.620920	3.590858	-1.521029
C	1.201953	2.027580	-0.312767
C	-0.922402	1.957777	0.686469
C	-1.680286	1.013863	-0.217621
C	-1.420932	1.854595	2.060936
C	-1.536507	-0.356889	-0.042614
C	-2.515477	1.517090	-1.200980
C	-2.254541	-1.224294	-0.853398
C	-3.223707	0.639606	-2.008752
C	-3.102238	-0.727087	-1.837357
C	-1.860215	-3.179627	0.422145
C	-2.530959	-2.848594	1.593046
C	-0.909985	-4.189350	0.413493
C	-2.235238	-3.535671	2.759632
C	-0.633500	-4.877334	1.585240
C	-1.289001	-4.550764	2.762694
H	2.762897	1.135636	0.843122
H	2.257209	-0.031900	-2.732434
H	2.233832	1.704905	-2.956885
H	3.676994	0.787610	-3.370931
H	4.598697	-0.228489	0.134142
H	3.646945	-1.130465	-1.029049
H	5.118435	-0.312714	-1.544744
H	5.913441	2.539202	-0.337850
H	4.896005	3.377399	0.828751
H	5.088866	1.637917	0.928846
H	3.482734	4.453927	-0.867546
H	4.526660	3.767236	-2.104732
H	2.781288	3.568688	-2.206538
H	-1.077130	2.988017	0.348995
H	-0.874114	-0.742380	0.722992
H	-2.606721	2.585568	-1.344652
H	-3.877049	1.024499	-2.779970
H	-3.653751	-1.417455	-2.461698
H	-3.276018	-2.063089	1.598235
H	-0.401674	-4.435455	-0.509634
H	-2.754524	-3.274634	3.672096
H	0.104226	-5.668967	1.575596
H	-1.067244	-5.084662	3.676597

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	1.353417
O1	C13	1.417246
O2	C12	1.200573
O3	C21	1.367296
O3	C18	1.358629
N4	C15	1.148671
C5	C9	1.514046
C5	C8	1.511909
C5	C7	1.527047
C5	C6	1.496789
C6	C10	1.514507
C6	C11	1.511954
C6	C7	1.523811
C7	H27	1.084473
C7	C12	1.471926
C8	H28	1.091454
C8	H30	1.091805
C8	H29	1.084730
C9	H31	1.087951
C9	H32	1.091104
C9	H33	1.091796
C10	H35	1.091055
C10	H34	1.091765
C10	H36	1.088025
C11	H37	1.091340
C11	H39	1.084157
C11	H38	1.091871
C13	C14	1.510874
C13	C15	1.465721
C13	H40	1.095091
C14	C16	1.389338
C14	C17	1.384838
C16	H41	1.083291
C16	C18	1.387564
C17	H42	1.081948
C17	C19	1.387106
C18	C20	1.390676
C19	C20	1.382744
C19	H43	1.081562
C20	H44	1.081932
C21	C22	1.389421
C21	C23	1.386561
C22	C24	1.385803
C22	H45	1.082662
C23	H46	1.082179
C23	C25	1.386635
C24	C26	1.387728
C24	H47	1.081845
C25	C26	1.386624
C25	H48	1.082135
C26	H49	1.081407

Total SCF energy

	Value	Units
Total Energy	-1132.67516520	Eh
Nuclear Repulsion	2254.14696417	Eh
Electronic Energy	-3386.82212937	Eh
One Electron Energy	-6016.98335360	Eh
Two Electron Energy	2630.16122423	Eh
Potential Energy	-2260.39871582	Eh
Kinetic Energy	1127.72355062	Eh
Virial Ratio	2.00439081
Dispersion correction	-0.024013550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.65477	-28.65853	0.99624
y	4.94537	-5.29306	-0.34768
z	-9.33614	8.49424	-0.84190
μ [Debye]			3.43112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6751652	Eh
Final Single Point Energy	-1132.69917875
Nuclear Repulsion	2254.14696417	Eh
Dispersion correction	-0.024013550	Eh

Report data

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