Fenpropathrin_CONF93_water

Title:	Fenpropathrin_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419497
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_CONF93_water
O	0.130987	2.694064	0.606585
O	0.641456	2.191332	-1.507152
O	-1.588111	-1.977520	1.183403
N	-2.457985	3.888349	2.254194
C	2.993850	0.679830	0.044648
C	3.601405	1.903158	-0.566682
C	2.312747	2.043915	0.225426
C	2.340777	-0.379559	-0.813061
C	3.596580	0.072200	1.290631
C	4.815810	2.534908	0.081452
C	3.641869	2.088914	-2.066697
C	0.996268	2.304991	-0.360011
C	-1.231953	2.778555	0.230122
C	-1.840875	1.421752	-0.050290
C	-1.902788	3.404335	1.370676
C	-1.434187	0.314724	0.684067
C	-2.798323	1.293644	-1.044591
C	-1.992095	-0.922458	0.407871
C	-3.359873	0.049290	-1.296734
C	-2.962274	-1.065872	-0.577173
C	-1.263035	-3.170533	0.584715
C	-1.577322	-4.328360	1.282550
C	-0.599865	-3.232786	-0.635076
C	-1.223173	-5.560786	0.752750
C	-0.261919	-4.473950	-1.156802
C	-0.571302	-5.640698	-0.470598
H	2.425349	2.462687	1.219503
H	1.563977	-0.895511	-0.244123
H	1.884656	-0.012796	-1.727777
H	3.084278	-1.126640	-1.097401
H	2.853047	-0.531882	1.813868
H	4.426344	-0.586847	1.026473
H	3.969675	0.810624	1.996928
H	4.755443	2.577814	1.167199
H	5.722247	1.986741	-0.182616
H	4.936641	3.559832	-0.274293
H	3.549587	3.145091	-2.325568
H	4.612086	1.751146	-2.436542
H	2.881405	1.545241	-2.617931
H	-1.373728	3.438024	-0.632488
H	-0.685100	0.396319	1.462428
H	-3.102580	2.157119	-1.622205
H	-4.111968	-0.055456	-2.066953
H	-3.404163	-2.032674	-0.782085
H	-2.090825	-4.263323	2.233471
H	-0.341135	-2.331208	-1.176360
H	-1.468654	-6.462373	1.298562
H	0.252963	-4.523576	-2.107337
H	-0.304242	-6.603505	-0.885091

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	1.354399
O1	C13	1.416499
O2	C12	1.206127
O3	C18	1.370332
O3	C21	1.373820
N4	C15	1.150268
C5	C6	1.496455
C5	C9	1.511612
C5	C8	1.511448
C5	C7	1.535353
C6	C11	1.512014
C6	C10	1.514584
C6	C7	1.519173
C7	H27	1.084545
C7	C12	1.464245
C8	H28	1.092390
C8	H29	1.085941
C8	H30	1.091684
C9	H33	1.087808
C9	H32	1.092076
C9	H31	1.091574
C10	H35	1.091717
C10	H34	1.088270
C10	H36	1.091615
C11	H37	1.091348
C11	H39	1.085239
C11	H38	1.091876
C13	C14	1.513384
C13	C15	1.463723
C13	H40	1.095032
C14	C16	1.389311
C14	C17	1.386273
C16	C18	1.384978
C16	H41	1.083344
C17	H42	1.082497
C17	C19	1.388284
C18	C20	1.390010
C19	H43	1.081599
C19	C20	1.385438
C20	H44	1.082571
C21	C22	1.387917
C21	C23	1.389806
C22	C24	1.387438
C22	H45	1.082666
C23	C25	1.388126
C23	H46	1.082946
C24	H47	1.082142
C24	C26	1.388489
C25	H48	1.082166
C25	C26	1.388486
C26	H49	1.081722

Solvation input


CPCM Dielectric	-0.03402907Eh
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	-1132.68339629	Eh
Nuclear Repulsion	2282.70919785	Eh
Electronic Energy	-3415.39259414	Eh
One Electron Energy	-6074.28678805	Eh
Two Electron Energy	2658.89419392	Eh
Potential Energy	-2260.33518913	Eh
Kinetic Energy	1127.65179284	Eh
Virial Ratio	2.00446202
Dispersion correction	-0.026003549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26579	-26.91613	1.34967
y	-5.22463	3.84596	-1.37867
z	-7.64094	6.39512	-1.24582
μ [Debye]			5.83751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68339629	Eh
Final Single Point Energy	-1132.70939984
CPCM Dielectric	-0.03402907	Eh
Nuclear Repulsion	2282.70919785	Eh
Dispersion correction	-0.026003549	Eh

Report data

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