Fenpropathrin_CONF103_water

Title:	Fenpropathrin_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412874
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_CONF103_water
O	0.662788	1.507213	0.714150
O	0.730571	2.733797	-1.149613
O	-2.129200	-2.685421	-0.753949
N	-1.385109	1.317101	3.293187
C	3.543316	1.434342	-1.587291
C	3.852910	2.616300	-0.728834
C	2.724455	1.668232	-0.317561
C	2.922568	1.603591	-2.955385
C	4.449073	0.222191	-1.556907
C	5.070795	2.597144	0.169619
C	3.552296	4.021800	-1.194216
C	1.310555	2.048004	-0.342867
C	-0.733274	1.763518	0.801485
C	-1.536662	0.874018	-0.116954
C	-1.081702	1.509286	2.200513
C	-1.447464	-0.506116	0.022865
C	-2.337627	1.435936	-1.100706
C	-2.190637	-1.319974	-0.818774
C	-3.061941	0.606865	-1.945663
C	-2.997643	-0.769736	-1.806691
C	-2.049605	-3.312561	0.466595
C	-1.227230	-4.426515	0.550104
C	-2.801659	-2.899186	1.559797
C	-1.158455	-5.134474	1.741894
C	-2.712130	-3.609307	2.748306
C	-1.893276	-4.726683	2.846842
H	2.973582	1.008793	0.506156
H	3.715768	1.617172	-3.705699
H	2.273515	0.756998	-3.187013
H	2.340996	2.510214	-3.087120
H	3.922356	-0.648675	-1.951423
H	5.326273	0.387694	-2.185845
H	4.797783	-0.035996	-0.559120
H	4.954590	3.324049	0.975375
H	5.254837	1.629377	0.631501
H	5.963766	2.873026	-0.395101
H	2.702169	4.113279	-1.862266
H	3.366851	4.670015	-0.335809
H	4.423445	4.420284	-1.718064
H	-0.958718	2.815366	0.599505
H	-0.810600	-0.940994	0.784819
H	-2.398560	2.511223	-1.205878
H	-3.687610	1.036045	-2.716566
H	-3.568684	-1.417407	-2.459452
H	-0.651385	-4.739334	-0.311710
H	-3.453674	-2.037282	1.493463
H	-0.519334	-6.005376	1.805202
H	-3.295007	-3.286010	3.600851
H	-1.832053	-5.276613	3.776237

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	1.352532
O1	C13	1.422079
O2	C12	1.207283
O3	C21	1.374543
O3	C18	1.368365
N4	C15	1.150186
C5	C7	1.528873
C5	C9	1.513482
C5	C8	1.511838
C5	C6	1.493259
C6	C7	1.530160
C6	C10	1.513548
C6	C11	1.510755
C7	C12	1.464234
C7	H27	1.084174
C8	H28	1.091935
C8	H29	1.091623
C8	H30	1.085148
C9	H33	1.088043
C9	H32	1.091986
C9	H31	1.091550
C10	H34	1.091392
C10	H36	1.091978
C10	H35	1.088016
C11	H37	1.085069
C11	H39	1.091836
C11	H38	1.091529
C13	C14	1.510024
C13	C15	1.464007
C13	H40	1.094534
C14	C16	1.390063
C14	C17	1.387467
C16	H41	1.084107
C16	C18	1.386733
C17	H42	1.082135
C17	C19	1.387783
C18	C20	1.389245
C19	C20	1.385091
C19	H43	1.081642
C20	H44	1.082434
C21	C23	1.389804
C21	C22	1.387144
C22	H45	1.082671
C22	C24	1.387912
C23	C25	1.387386
C23	H46	1.082775
C24	C26	1.388224
C24	H47	1.082106
C25	C26	1.388798
C25	H48	1.082174
C26	H49	1.081641

Solvation input


CPCM Dielectric	-0.03248415Eh
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	-1132.68458490	Eh
Nuclear Repulsion	2234.54353752	Eh
Electronic Energy	-3367.22812242	Eh
One Electron Energy	-5978.40485772	Eh
Two Electron Energy	2611.17673531	Eh
Potential Energy	-2260.33322099	Eh
Kinetic Energy	1127.64863609	Eh
Virial Ratio	2.00446588
Dispersion correction	-0.023843192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77432	-27.61497	1.15935
y	8.67955	-8.75415	-0.07461
z	-10.74131	9.71680	-1.02452
μ [Debye]			3.93715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6845849	Eh
Final Single Point Energy	-1132.70842809
CPCM Dielectric	-0.03248415	Eh
Nuclear Repulsion	2234.54353752	Eh
Dispersion correction	-0.023843192	Eh

Report data

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