Fenpropathrin_CONF85_gas

Title:	Fenpropathrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412892
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_CONF85_gas
O	0.811149	1.283935	0.531394
O	0.809361	2.984856	-0.920183
O	-2.426649	-2.820130	-0.649630
N	-0.983312	0.920808	3.297566
C	3.594801	1.917376	-1.837380
C	3.945433	2.714192	-0.619457
C	2.809015	1.696140	-0.551714
C	2.961008	2.582930	-3.038124
C	4.478324	0.765046	-2.268863
C	5.182859	2.373763	0.182641
C	3.651053	4.195930	-0.557477
C	1.401208	2.089887	-0.378537
C	-0.569853	1.505857	0.784322
C	-1.433229	0.667210	-0.125768
C	-0.785423	1.171148	2.194420
C	-1.522786	-0.704554	0.079321
C	-2.095440	1.266818	-1.186746
C	-2.305389	-1.472776	-0.770679
C	-2.863769	0.485473	-2.037742
C	-2.977779	-0.877356	-1.832405
C	-2.343035	-3.414608	0.579953
C	-1.562430	-4.555156	0.686836
C	-3.053620	-2.937747	1.674338
C	-1.495051	-5.224470	1.899663
C	-2.966809	-3.609100	2.883380
C	-2.189904	-4.752557	3.002739
H	3.054883	0.784840	-0.017724
H	3.747042	2.942123	-3.705290
H	2.364173	1.860474	-3.597237
H	2.313380	3.419930	-2.803720
H	3.914563	0.079303	-2.903331
H	5.326486	1.130060	-2.851305
H	4.873254	0.181928	-1.439385
H	6.064098	2.847111	-0.254846
H	5.083484	2.744768	1.203906
H	5.379797	1.305825	0.246862
H	4.486257	4.751795	-0.987789
H	2.748156	4.497669	-1.077685
H	3.549029	4.515396	0.481204
H	-0.819087	2.563046	0.653234
H	-0.996099	-1.167385	0.905543
H	-2.005135	2.331809	-1.352632
H	-3.386862	0.945134	-2.865402
H	-3.584752	-1.489474	-2.486378
H	-1.019490	-4.914179	-0.177539
H	-3.667142	-2.050186	1.587750
H	-0.888129	-6.116397	1.981461
H	-3.514472	-3.233183	3.737141
H	-2.128548	-5.272055	3.949190

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	1.351186
O1	C13	1.421404
O2	C12	1.201929
O3	C21	1.368309
O3	C18	1.358205
N4	C15	1.148373
C5	C7	1.522939
C5	C9	1.514812
C5	C8	1.512098
C5	C6	1.497062
C6	C10	1.513432
C6	C11	1.511968
C6	C7	1.527241
C7	C12	1.472056
C7	H27	1.084465
C8	H28	1.091778
C8	H30	1.083945
C8	H29	1.091220
C9	H32	1.091720
C9	H33	1.088131
C9	H31	1.091155
C10	H34	1.091804
C10	H35	1.091101
C10	H36	1.087842
C11	H39	1.091479
C11	H37	1.091659
C11	H38	1.084844
C13	C15	1.465222
C13	H40	1.094052
C13	C14	1.508977
C14	C16	1.389899
C14	C17	1.386985
C16	C18	1.387491
C16	H41	1.083630
C17	C19	1.387452
C17	H42	1.081609
C18	C20	1.390646
C19	H43	1.081636
C19	C20	1.382919
C20	H44	1.082028
C21	C22	1.386224
C21	C23	1.389247
C22	C24	1.386892
C22	H45	1.082047
C23	H46	1.082438
C23	C25	1.385653
C24	C26	1.386470
C24	H47	1.081933
C25	C26	1.387560
C25	H48	1.081738
C26	H49	1.081394

Total SCF energy

	Value	Units
Total Energy	-1132.67607609	Eh
Nuclear Repulsion	2217.79055584	Eh
Electronic Energy	-3350.46663193	Eh
One Electron Energy	-5944.33238630	Eh
Two Electron Energy	2593.86575437	Eh
Potential Energy	-2260.40185595	Eh
Kinetic Energy	1127.72577986	Eh
Virial Ratio	2.00438963
Dispersion correction	-0.023578950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.79544	-28.05903	0.73641
y	11.93998	-12.07231	-0.13233
z	-11.21943	10.21004	-1.00939
μ [Debye]			3.19366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67607609	Eh
Final Single Point Energy	-1132.69965504
Nuclear Repulsion	2217.79055584	Eh
Dispersion correction	-0.023578950	Eh

Report data

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