Fenpropathrin_CONF18_water

Title:	Fenpropathrin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459521
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF18_water
O	0.051990	1.908007	0.671744
O	0.798738	1.768787	-1.430725
O	-2.691146	-2.309516	0.364633
N	-2.128394	3.937392	2.090501
C	3.171330	0.109540	-0.254134
C	3.606298	1.500635	0.075895
C	2.179468	1.057536	0.414021
C	2.997318	-0.329476	-1.690388
C	3.618297	-1.050415	0.609660
C	4.506127	1.755546	1.265026
C	3.850201	2.518453	-1.013557
C	0.993616	1.597541	-0.253500
C	-1.190031	2.389880	0.203847
C	-2.182525	1.283688	-0.097436
C	-1.703161	3.251152	1.271527
C	-1.932637	-0.025223	0.282864
C	-3.366187	1.618619	-0.745492
C	-2.874130	-1.005374	-0.012284
C	-4.304357	0.633683	-1.006364
C	-4.061809	-0.685323	-0.650249
C	-1.445144	-2.877154	0.232024
C	-0.982889	-3.660063	1.278960
C	-0.696381	-2.724017	-0.928340
C	0.244178	-4.298826	1.160558
C	0.530497	-3.363300	-1.029732
C	1.007774	-4.149088	0.011558
H	2.017429	0.868254	1.469106
H	2.814853	0.472434	-2.398088
H	3.904759	-0.842821	-2.013302
H	2.176068	-1.042413	-1.777313
H	2.949632	-1.901386	0.465288
H	4.623496	-1.371803	0.330168
H	3.622750	-0.821848	1.673485
H	5.550611	1.596109	0.990127
H	4.408621	2.791072	1.595483
H	4.286284	1.120352	2.120244
H	4.892691	2.465073	-1.332537
H	3.234211	2.398145	-1.899448
H	3.680026	3.525898	-0.629896
H	-1.068882	3.021796	-0.682692
H	-1.022967	-0.291942	0.805274
H	-3.553973	2.643541	-1.041504
H	-5.228536	0.889124	-1.507037
H	-4.787789	-1.458451	-0.866150
H	-1.578947	-3.771513	2.175655
H	-1.063518	-2.121137	-1.749535
H	0.604950	-4.910124	1.977203
H	1.113628	-3.248528	-1.933953
H	1.965611	-4.644028	-0.075539

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	C13	1.412000
O1	C12	1.356143
O2	C12	1.205471
O3	C21	1.375616
O3	C18	1.369794
N4	C15	1.149986
C5	C8	1.511900
C5	C9	1.513742
C5	C6	1.494410
C5	C7	1.526079
C6	C7	1.531832
C6	C10	1.512846
C6	C11	1.510744
C7	H27	1.084107
C7	C12	1.464047
C8	H29	1.091442
C8	H30	1.091003
C8	H28	1.084985
C9	H33	1.088111
C9	H32	1.091710
C9	H31	1.091837
C10	H35	1.091340
C10	H34	1.091758
C10	H36	1.087750
C11	H39	1.091376
C11	H37	1.091505
C11	H38	1.085689
C13	C14	1.516402
C13	C15	1.464593
C13	H40	1.095421
C14	C16	1.385756
C14	C17	1.390400
C16	H41	1.082382
C16	C18	1.390761
C17	H42	1.083214
C17	C19	1.385033
C18	C20	1.385645
C19	H43	1.081679
C19	C20	1.387597
C20	H44	1.082306
C21	C22	1.386615
C21	C23	1.389439
C22	C24	1.388427
C22	H45	1.082482
C23	H46	1.082874
C23	C25	1.387153
C24	H47	1.082012
C24	C26	1.387696
C25	H48	1.082049
C25	C26	1.389079
C26	H49	1.081667

Solvation input


CPCM Dielectric	-0.03307519Eh
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	-1132.68369362	Eh
Nuclear Repulsion	2312.13812932	Eh
Electronic Energy	-3444.82182294	Eh
One Electron Energy	-6132.95003570	Eh
Two Electron Energy	2688.12821276	Eh
Potential Energy	-2260.33040504	Eh
Kinetic Energy	1127.64671142	Eh
Virial Ratio	2.00446681
Dispersion correction	-0.026655479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.54208	-29.90830	1.63379
y	-3.98766	2.72983	-1.25782
z	-4.53554	3.78754	-0.74800
μ [Debye]			5.57511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68369362	Eh
Final Single Point Energy	-1132.7103491
CPCM Dielectric	-0.03307519	Eh
Nuclear Repulsion	2312.13812932	Eh
Dispersion correction	-0.026655479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License