Fenpropathrin_CONF721_gas

Title:	Fenpropathrin_CONF721_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419713
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_CONF721_gas
O	0.433340	1.845062	0.428154
O	0.340010	3.199729	-1.338621
O	-2.315652	-2.362871	-1.020995
N	-1.406051	1.495891	3.148701
C	3.473559	1.776378	0.115394
C	3.008640	0.721397	-0.843166
C	2.387993	2.114895	-0.898864
C	3.187261	1.669737	1.597241
C	4.802919	2.467851	-0.112090
C	3.864403	0.344852	-2.034714
C	2.218387	-0.476978	-0.363026
C	0.973573	2.448875	-0.648291
C	-0.954968	2.059157	0.636370
C	-1.795680	1.185864	-0.262807
C	-1.192819	1.741485	2.047245
C	-1.649169	-0.195035	-0.185867
C	-2.677586	1.754552	-1.164157
C	-2.406424	-1.008066	-1.014773
C	-3.433219	0.929161	-1.986838
C	-3.305051	-0.444560	-1.917460
C	-1.632699	-2.990956	-0.012161
C	-2.157144	-3.030716	1.272158
C	-0.428644	-3.609019	-0.307411
C	-1.461694	-3.697171	2.268309
C	0.254249	-4.281575	0.696292
C	-0.256000	-4.323692	1.984648
H	2.739240	2.712584	-1.733068
H	4.023992	1.167678	2.086724
H	3.103847	2.664127	2.038760
H	2.286021	1.125584	1.855718
H	5.624134	1.856139	0.266704
H	5.008171	2.686729	-1.157874
H	4.827095	3.417977	0.423984
H	4.622840	-0.385427	-1.746780
H	3.247009	-0.110671	-2.810488
H	4.375523	1.190719	-2.488758
H	2.901481	-1.308810	-0.182636
H	1.658097	-0.319033	0.551877
H	1.509816	-0.797992	-1.128318
H	-1.213711	3.110799	0.479004
H	-0.950952	-0.626621	0.520358
H	-2.767873	2.829949	-1.235952
H	-4.126282	1.363743	-2.694357
H	-3.891145	-1.091037	-2.557193
H	-3.098769	-2.542712	1.489492
H	-0.037811	-3.568843	-1.315707
H	-1.866083	-3.726128	3.271136
H	1.191605	-4.770960	0.467507
H	0.280819	-4.845591	2.765052

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	1.347285
O1	C13	1.420067
O2	C12	1.200724
O3	C21	1.370643
O3	C18	1.357857
N4	C15	1.148473
C5	C8	1.513013
C5	C9	1.515613
C5	C7	1.523734
C5	C6	1.499324
C6	C11	1.513650
C6	C10	1.514564
C6	C7	1.526480
C7	H27	1.084667
C7	C12	1.474759
C8	H29	1.091196
C8	H30	1.084042
C8	H28	1.091685
C9	H33	1.091192
C9	H31	1.091820
C9	H32	1.087980
C10	H36	1.087608
C10	H34	1.091531
C10	H35	1.091101
C11	H38	1.084398
C11	H37	1.091376
C11	H39	1.091235
C13	C14	1.509290
C13	H40	1.094378
C13	C15	1.465625
C14	C16	1.390779
C14	C17	1.383328
C16	H41	1.082833
C16	C18	1.386196
C17	H42	1.081566
C17	C19	1.388904
C18	C20	1.392808
C19	C20	1.381430
C19	H43	1.081564
C20	H44	1.081988
C21	C23	1.385252
C21	C22	1.387840
C22	H45	1.082608
C22	C24	1.385687
C23	C25	1.387838
C23	H46	1.082139
C24	H47	1.081680
C24	C26	1.388053
C25	C26	1.386358
C25	H48	1.081886
C26	H49	1.081473

Total SCF energy

	Value	Units
Total Energy	-1132.67100068	Eh
Nuclear Repulsion	2319.67610969	Eh
Electronic Energy	-3452.34711038	Eh
One Electron Energy	-6147.87974101	Eh
Two Electron Energy	2695.53263063	Eh
Potential Energy	-2260.40509532	Eh
Kinetic Energy	1127.73409463	Eh
Virial Ratio	2.00437772
Dispersion correction	-0.027062630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.89553	-26.98601	0.90952
y	-0.27576	-0.32021	-0.59597
z	-2.46807	1.82227	-0.64579
μ [Debye]			3.21460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67100068	Eh
Final Single Point Energy	-1132.69806331
Nuclear Repulsion	2319.67610969	Eh
Dispersion correction	-0.027062630	Eh

Report data

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