Fenpropathrin_CONF221_water

Title:	Fenpropathrin_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459538
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_CONF221_water
O	0.351425	2.484098	0.667098
O	0.765317	2.474043	-1.524181
O	-0.821940	-2.379571	0.507729
N	-2.270625	3.026618	2.596305
C	3.551086	1.313359	-0.580368
C	3.787675	2.779289	-0.738684
C	2.575691	2.309975	0.059724
C	3.120684	0.464982	-1.754293
C	4.388194	0.508570	0.388533
C	4.868590	3.456050	0.076965
C	3.632725	3.449289	-2.083908
C	1.189337	2.433844	-0.395348
C	-1.033483	2.461884	0.365514
C	-1.499363	1.113226	-0.137335
C	-1.708830	2.783851	1.622656
C	-0.990136	-0.047328	0.428896
C	-2.448539	1.048339	-1.146068
C	-1.420040	-1.279171	-0.040869
C	-2.879450	-0.191768	-1.594917
C	-2.366065	-1.361181	-1.056588
C	-1.523640	-3.552290	0.653394
C	-2.816297	-3.576930	1.161950
C	-0.860741	-4.728829	0.335381
C	-3.446968	-4.799226	1.343173
C	-1.500012	-5.944714	0.533372
C	-2.794657	-5.985793	1.032185
H	2.678091	2.401516	1.135374
H	2.537235	-0.390311	-1.408643
H	2.531032	0.983577	-2.503004
H	4.006493	0.069757	-2.256240
H	5.331811	0.217932	-0.077695
H	4.621683	1.041109	1.308031
H	3.864324	-0.407548	0.667145
H	4.929771	3.095993	1.101956
H	5.845469	3.308465	-0.387624
H	4.685452	4.531090	0.122599
H	3.340266	4.493467	-1.957188
H	4.597342	3.444209	-2.596257
H	2.912149	2.983171	-2.747706
H	-1.299865	3.242372	-0.354501
H	-0.256229	-0.009376	1.224982
H	-2.841421	1.956821	-1.584283
H	-3.612273	-0.251449	-2.388095
H	-2.696537	-2.319790	-1.434786
H	-3.329089	-2.658318	1.419508
H	0.148186	-4.692218	-0.056103
H	-4.454331	-4.820609	1.737521
H	-0.981073	-6.862706	0.289195
H	-3.291391	-6.935195	1.180954

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	1.354036
O1	C13	1.417539
O2	C12	1.206513
O3	C21	1.374362
O3	C18	1.367320
N4	C15	1.150018
C5	C8	1.510990
C5	C7	1.534391
C5	C9	1.512351
C5	C6	1.493315
C6	C10	1.513825
C6	C11	1.510807
C6	C7	1.525325
C7	C12	1.464381
C7	H27	1.084384
C8	H29	1.084988
C8	H28	1.091519
C8	H30	1.092159
C9	H33	1.091484
C9	H32	1.087930
C9	H31	1.091903
C10	H35	1.091749
C10	H34	1.088113
C10	H36	1.091482
C11	H37	1.091741
C11	H38	1.092251
C11	H39	1.084953
C13	C14	1.512871
C13	C15	1.462929
C13	H40	1.094780
C14	C16	1.388098
C14	C17	1.386610
C16	H41	1.083426
C16	C18	1.386699
C17	H42	1.082464
C17	C19	1.387449
C18	C20	1.390458
C19	C20	1.385961
C19	H43	1.081537
C20	H44	1.082209
C21	C23	1.387376
C21	C22	1.389316
C22	H45	1.083116
C22	C24	1.387298
C23	C25	1.387892
C23	H46	1.082836
C24	C26	1.389304
C24	H47	1.082011
C25	C26	1.388023
C25	H48	1.082418
C26	H49	1.081777

Solvation input


CPCM Dielectric	-0.03358141Eh
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	-1132.68408627	Eh
Nuclear Repulsion	2225.28155438	Eh
Electronic Energy	-3357.96564065	Eh
One Electron Energy	-5959.77941868	Eh
Two Electron Energy	2601.81377803	Eh
Potential Energy	-2260.33883444	Eh
Kinetic Energy	1127.65474816	Eh
Virial Ratio	2.00446000
Dispersion correction	-0.023985828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.42973	-26.43586	0.99387
y	2.45861	-3.44917	-0.99056
z	-9.13766	8.02991	-1.10775
μ [Debye]			4.54413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68408627	Eh
Final Single Point Energy	-1132.7080721
CPCM Dielectric	-0.03358141	Eh
Nuclear Repulsion	2225.28155438	Eh
Dispersion correction	-0.023985828	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License