Fenpropathrin_CONF462_gas

Title:	Fenpropathrin_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412963
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_CONF462_gas
O	0.906219	1.843370	0.450177
O	0.915767	2.937861	-1.503025
O	-1.534543	-2.847065	1.257490
N	-1.265925	2.369084	2.895349
C	3.976717	2.344846	-1.581137
C	3.913796	3.522157	-0.657851
C	2.982567	2.332739	-0.428263
C	3.515423	2.462341	-3.016796
C	5.118358	1.356254	-1.467245
C	4.985888	3.729844	0.390333
C	3.362044	4.845967	-1.135099
C	1.523654	2.426256	-0.600820
C	-0.516158	1.828284	0.451078
C	-1.028617	0.493556	-0.028941
C	-0.928757	2.125822	1.824661
C	-1.104259	-0.587651	0.837377
C	-1.377678	0.344273	-1.365203
C	-1.527656	-1.821023	0.365953
C	-1.797620	-0.894033	-1.825270
C	-1.874562	-1.981769	-0.971128
C	-2.488891	-3.821347	1.168197
C	-2.073513	-5.139544	1.280351
C	-3.836417	-3.512289	1.028845
C	-3.016773	-6.155782	1.257775
C	-4.767104	-4.538507	0.997565
C	-4.364096	-5.861880	1.111065
H	3.262720	1.702952	0.408845
H	2.696348	3.154740	-3.175338
H	4.353300	2.784964	-3.638064
H	3.190944	1.488746	-3.387856
H	4.836534	0.405177	-1.921897
H	5.999128	1.725381	-1.996451
H	5.413204	1.145279	-0.441288
H	5.843775	4.251773	-0.038346
H	4.600682	4.345029	1.204953
H	5.349407	2.804287	0.831849
H	4.161272	5.428698	-1.596704
H	2.552936	4.763920	-1.853443
H	2.986640	5.422883	-0.287971
H	-0.906147	2.623373	-0.190847
H	-0.846666	-0.485625	1.884746
H	-1.312241	1.185960	-2.041812
H	-2.066159	-1.017696	-2.865841
H	-2.200523	-2.944106	-1.343668
H	-1.020047	-5.360536	1.391802
H	-4.157544	-2.480882	0.954240
H	-2.692205	-7.184073	1.349274
H	-5.816984	-4.298308	0.892433
H	-5.096206	-6.657604	1.090479

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	1.351139
O1	C13	1.422457
O2	C12	1.202181
O3	C21	1.366740
O3	C18	1.359282
N4	C15	1.148578
C5	C8	1.512519
C5	C9	1.514473
C5	C7	1.522366
C5	C6	1.497490
C6	C10	1.513673
C6	C11	1.511512
C6	C7	1.527944
C7	C12	1.472056
C7	H27	1.084374
C8	H29	1.091832
C8	H30	1.091265
C8	H28	1.084175
C9	H31	1.091183
C9	H32	1.091819
C9	H33	1.088133
C10	H34	1.091854
C10	H36	1.087997
C10	H35	1.091074
C11	H37	1.091522
C11	H38	1.085083
C11	H39	1.091506
C13	H40	1.093767
C13	C15	1.464752
C13	C14	1.508155
C14	C16	1.387529
C14	C17	1.389145
C16	H41	1.083395
C16	C18	1.386619
C17	C19	1.386151
C17	H42	1.081905
C18	C20	1.390672
C19	H43	1.081755
C19	C20	1.385153
C20	H44	1.082187
C21	C22	1.386636
C21	C23	1.389519
C22	H45	1.082150
C22	C24	1.386719
C23	H46	1.082815
C23	C25	1.385742
C24	H47	1.082173
C24	C26	1.386788
C25	C26	1.388025
C25	H48	1.082126
C26	H49	1.081474

Total SCF energy

	Value	Units
Total Energy	-1132.67577602	Eh
Nuclear Repulsion	2168.69364131	Eh
Electronic Energy	-3301.36941733	Eh
One Electron Energy	-5845.97229231	Eh
Two Electron Energy	2544.60287498	Eh
Potential Energy	-2260.39589950	Eh
Kinetic Energy	1127.72012347	Eh
Virial Ratio	2.00439440
Dispersion correction	-0.022994700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.30773	-26.66205	0.64569
y	12.11961	-12.93397	-0.81435
z	-13.87214	12.57253	-1.29960
μ [Debye]			4.22967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67577602	Eh
Final Single Point Energy	-1132.69877072
Nuclear Repulsion	2168.69364131	Eh
Dispersion correction	-0.022994700	Eh

Report data

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