Fenpropathrin_CONF191_water

Title:	Fenpropathrin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459525
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_CONF191_water
O	0.196856	2.540483	0.569229
O	1.193977	0.551966	0.433214
O	-2.956488	-2.304086	-0.755920
N	-0.650351	0.659745	3.263359
C	3.823838	2.140762	-0.172294
C	3.151606	2.140897	-1.505777
C	2.355748	2.549360	-0.260003
C	4.241728	0.845502	0.485410
C	4.780639	3.257367	0.187958
C	3.424753	3.252279	-2.494859
C	2.843088	0.846501	-2.220600
C	1.249867	1.745779	0.262126
C	-0.997694	1.900688	0.986761
C	-1.612543	1.045105	-0.101986
C	-0.781654	1.176643	2.244398
C	-2.001035	-0.265924	0.128499
C	-1.788355	1.620089	-1.355933
C	-2.536728	-1.013030	-0.913475
C	-2.341062	0.867102	-2.379859
C	-2.708229	-0.453095	-2.171015
C	-2.369473	-3.135024	0.167623
C	-0.993966	-3.181653	0.363345
C	-3.214984	-3.988647	0.861593
C	-0.474071	-4.089276	1.275262
C	-2.678763	-4.901386	1.759013
C	-1.308391	-4.951309	1.975287
H	2.178281	3.616165	-0.181198
H	4.217314	0.945796	1.572223
H	3.641235	-0.018944	0.221185
H	5.273340	0.622685	0.204025
H	4.452862	4.237434	-0.152432
H	4.899026	3.314238	1.271541
H	5.766666	3.066929	-0.240723
H	4.336280	3.042900	-3.058626
H	2.605437	3.326013	-3.212189
H	3.537761	4.229680	-2.030472
H	2.634353	0.002623	-1.570341
H	1.980948	0.975553	-2.877930
H	3.692402	0.570722	-2.848979
H	-1.677146	2.723283	1.223691
H	-1.880993	-0.711346	1.107871
H	-1.497413	2.646043	-1.539663
H	-2.480316	1.309240	-3.357173
H	-3.128654	-1.043754	-2.974750
H	-0.328243	-2.522206	-0.179861
H	-4.283855	-3.943292	0.694160
H	0.596122	-4.123219	1.432468
H	-3.339942	-5.570250	2.294587
H	-0.892776	-5.658407	2.680569

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	1.354511
O1	C13	1.417963
O2	C12	1.207305
O3	C18	1.366692
O3	C21	1.374036
N4	C15	1.150089
C5	C6	1.493343
C5	C8	1.511590
C5	C9	1.513954
C5	C7	1.526412
C6	C10	1.512634
C6	C7	1.533683
C6	C11	1.510502
C7	H27	1.084333
C7	C12	1.463330
C8	H29	1.085207
C8	H28	1.091704
C8	H30	1.092267
C9	H33	1.091917
C9	H31	1.088042
C9	H32	1.091514
C10	H36	1.087998
C10	H34	1.092041
C10	H35	1.091457
C11	H39	1.091901
C11	H38	1.091798
C11	H37	1.085605
C13	C14	1.515068
C13	C15	1.467162
C13	H40	1.092911
C14	C16	1.386667
C14	C17	1.390647
C16	H41	1.082580
C16	C18	1.389548
C17	C19	1.385965
C17	H42	1.082121
C18	C20	1.387208
C19	H43	1.081675
C19	C20	1.386127
C20	H44	1.082416
C21	C23	1.387500
C21	C22	1.390144
C22	H45	1.083111
C22	C24	1.387683
C23	C25	1.387800
C23	H46	1.082856
C24	C26	1.388966
C24	H47	1.082210
C25	C26	1.388231
C25	H48	1.082301
C26	H49	1.081733

Solvation input


CPCM Dielectric	-0.03522155Eh
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	-1132.68275391	Eh
Nuclear Repulsion	2278.16568535	Eh
Electronic Energy	-3410.84843927	Eh
One Electron Energy	-6066.33447498	Eh
Two Electron Energy	2655.48603571	Eh
Potential Energy	-2260.32701753	Eh
Kinetic Energy	1127.64426362	Eh
Virial Ratio	2.00446816
Dispersion correction	-0.024979332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57836	-27.98152	0.59684
y	10.25586	-8.46286	1.79300
z	-11.00258	9.11319	-1.88940
μ [Debye]			6.79231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68275391	Eh
Final Single Point Energy	-1132.70773324
CPCM Dielectric	-0.03522155	Eh
Nuclear Repulsion	2278.16568535	Eh
Dispersion correction	-0.024979332	Eh

Report data

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