Fenpropathrin_CONF616_water

Title:	Fenpropathrin_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459627
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_CONF616_water
O	0.324775	2.332236	0.713041
O	1.677173	0.636692	0.204897
O	-2.138873	-2.797579	-1.041388
N	0.156907	-0.055713	3.130048
C	3.859616	2.843638	-0.303728
C	3.102978	2.831068	-1.591484
C	2.334826	2.910526	-0.267979
C	4.604203	1.617084	0.171517
C	4.566370	4.105821	0.142298
C	3.045039	4.075372	-2.450026
C	3.041153	1.583835	-2.441740
C	1.476940	1.826991	0.211133
C	-0.663845	1.403142	1.119446
C	-1.236182	0.608323	-0.036124
C	-0.175715	0.565804	2.221070
C	-1.392790	-0.767451	0.028186
C	-1.643258	1.308636	-1.167447
C	-1.984222	-1.438311	-1.035962
C	-2.201990	0.620401	-2.232077
C	-2.385349	-0.752926	-2.171866
C	-2.441685	-3.460698	0.124169
C	-3.387766	-2.979424	1.020467
C	-1.804050	-4.671917	0.346244
C	-3.681335	-3.721360	2.155405
C	-2.117567	-5.409213	1.479655
C	-3.049940	-4.935354	2.391678
H	1.932497	3.893166	-0.048906
H	4.186951	0.670243	-0.154593
H	5.631507	1.662203	-0.195061
H	4.650040	1.599882	1.261725
H	5.537943	4.192447	-0.348379
H	4.005798	5.014828	-0.065893
H	4.743775	4.074540	1.218757
H	2.953799	4.994717	-1.875661
H	3.942994	4.153453	-3.066404
H	2.187935	4.027901	-3.123992
H	3.091542	0.650539	-1.890140
H	2.119986	1.570894	-3.026862
H	3.873784	1.589460	-3.147637
H	-1.458173	2.023012	1.544448
H	-1.058948	-1.321467	0.896829
H	-1.531159	2.383426	-1.222772
H	-2.515950	1.160722	-3.114972
H	-2.835742	-1.288034	-2.997812
H	-3.896090	-2.040437	0.841143
H	-1.072385	-5.035796	-0.363649
H	-4.415979	-3.346256	2.855664
H	-1.621004	-6.355140	1.650988
H	-3.286362	-5.508771	3.277856

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	1.354499
O1	C13	1.416245
O2	C12	1.207039
O3	C18	1.368048
O3	C21	1.374753
N4	C15	1.150288
C5	C6	1.493645
C5	C7	1.526675
C5	C9	1.513785
C5	C8	1.511523
C6	C10	1.512859
C6	C7	1.532330
C6	C11	1.510744
C7	H27	1.084178
C7	C12	1.462725
C8	H30	1.091307
C8	H29	1.091682
C8	H28	1.084875
C9	H32	1.088062
C9	H33	1.091428
C9	H31	1.091889
C10	H35	1.091944
C10	H34	1.087849
C10	H36	1.091380
C11	H39	1.091603
C11	H38	1.091368
C11	H37	1.085285
C13	C15	1.467304
C13	C14	1.514810
C13	H40	1.093537
C14	C17	1.391417
C14	C16	1.386151
C16	C18	1.390056
C16	H41	1.083017
C17	H42	1.082035
C17	C19	1.385383
C18	C20	1.385977
C19	C20	1.386821
C19	H43	1.081675
C20	H44	1.082304
C21	C22	1.389260
C21	C23	1.386704
C22	H45	1.082704
C22	C24	1.387349
C23	C25	1.387991
C23	H46	1.082446
C24	H47	1.082020
C24	C26	1.388620
C25	C26	1.387677
C25	H48	1.081992
C26	H49	1.081672

Solvation input


CPCM Dielectric	-0.03690650Eh
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	-1132.68323867	Eh
Nuclear Repulsion	2244.64631158	Eh
Electronic Energy	-3377.32955024	Eh
One Electron Energy	-5999.28055227	Eh
Two Electron Energy	2621.95100202	Eh
Potential Energy	-2260.34222089	Eh
Kinetic Energy	1127.65898223	Eh
Virial Ratio	2.00445548
Dispersion correction	-0.024388009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.62598	-24.16002	-0.53403
y	17.68037	-15.45062	2.22976
z	-10.59278	9.19900	-1.39378
μ [Debye]			6.82019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68323867	Eh
Final Single Point Energy	-1132.70762668
CPCM Dielectric	-0.0369065	Eh
Nuclear Repulsion	2244.64631158	Eh
Dispersion correction	-0.024388009	Eh

Report data

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