Fenpropathrin_CONF91_water

Title:	Fenpropathrin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412683
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_CONF91_water
O	0.130341	2.763847	0.431598
O	0.677405	2.170142	-1.651549
O	-1.487960	-1.890396	1.208873
N	-2.453526	4.016573	2.027120
C	2.910943	0.644336	0.098396
C	3.608746	1.782647	-0.580220
C	2.299208	2.052791	0.134821
C	2.258050	-0.447085	-0.718475
C	3.412509	0.106547	1.419278
C	4.823852	2.408031	0.071502
C	3.729421	1.825743	-2.086708
C	1.007902	2.323275	-0.501882
C	-1.231573	2.821474	0.049081
C	-1.833668	1.447426	-0.154015
C	-1.903659	3.499711	1.158925
C	-1.384443	0.375410	0.606254
C	-2.833235	1.270537	-1.098426
C	-1.939496	-0.877911	0.405092
C	-3.391562	0.011866	-1.274201
C	-2.950504	-1.070073	-0.529054
C	-1.201153	-3.120340	0.671338
C	-0.654955	-3.273157	-0.597396
C	-1.427365	-4.222862	1.484152
C	-0.347744	-4.549186	-1.049925
C	-1.103980	-5.489970	1.021726
C	-0.570052	-5.660875	-0.248760
H	2.398697	2.543400	1.097013
H	1.474021	-0.935793	-0.136630
H	1.812621	-0.116662	-1.652221
H	3.000206	-1.209080	-0.964805
H	3.775288	0.879241	2.093720
H	2.610116	-0.423806	1.935611
H	4.224694	-0.605518	1.258468
H	4.976429	3.417796	-0.314250
H	4.742755	2.486791	1.153914
H	5.721888	1.830122	-0.155349
H	4.652253	1.321946	-2.381838
H	2.916479	1.351995	-2.627267
H	3.800854	2.857985	-2.433820
H	-1.377920	3.433182	-0.847312
H	-0.606151	0.494550	1.350150
H	-3.173249	2.107030	-1.695547
H	-4.176217	-0.130917	-2.004770
H	-3.390723	-2.048034	-0.676395
H	-0.463602	-2.415948	-1.230720
H	-1.847217	-4.086856	2.472889
H	0.073749	-4.669589	-2.039315
H	-1.279056	-6.346901	1.658960
H	-0.326612	-6.651019	-0.609940

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	1.354844
O1	C13	1.415786
O2	C12	1.205990
O3	C18	1.369334
O3	C21	1.372576
N4	C15	1.150332
C5	C6	1.497732
C5	C9	1.511792
C5	C8	1.511538
C5	C7	1.535999
C6	C11	1.511928
C6	C10	1.514044
C6	C7	1.516295
C7	H27	1.084624
C7	C12	1.464931
C8	H28	1.091824
C8	H29	1.086033
C8	H30	1.091838
C9	H31	1.087905
C9	H33	1.092035
C9	H32	1.091654
C10	H36	1.091746
C10	H35	1.088299
C10	H34	1.091655
C11	H39	1.091381
C11	H38	1.085134
C11	H37	1.092031
C13	C14	1.513861
C13	C15	1.464056
C13	H40	1.095045
C14	C16	1.388895
C14	C17	1.386483
C16	C18	1.385411
C16	H41	1.083196
C17	H42	1.082536
C17	C19	1.388121
C18	C20	1.389853
C19	H43	1.081574
C19	C20	1.385774
C20	H44	1.082548
C21	C23	1.388306
C21	C22	1.389738
C22	H45	1.082831
C22	C24	1.388312
C23	C25	1.387075
C23	H46	1.082762
C24	C26	1.388214
C24	H47	1.082149
C25	H48	1.082150
C25	C26	1.388676
C26	H49	1.081711

Solvation input


CPCM Dielectric	-0.03397622Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68307581	Eh
Nuclear Repulsion	2287.85943622	Eh
Electronic Energy	-3420.54251204	Eh
One Electron Energy	-6084.53784553	Eh
Two Electron Energy	2663.99533349	Eh
Potential Energy	-2260.33098171	Eh
Kinetic Energy	1127.64790590	Eh
Virial Ratio	2.00446520
Dispersion correction	-0.026320315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.69772	-26.44839	1.24934
y	-6.43336	4.93821	-1.49515
z	-6.36898	5.26305	-1.10593
μ [Debye]			5.69465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68307581	Eh
Final Single Point Energy	-1132.70939613
CPCM Dielectric	-0.03397622	Eh
Nuclear Repulsion	2287.85943622	Eh
Dispersion correction	-0.026320315	Eh

Report data

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