Fenpropathrin_CONF355_water

Title:	Fenpropathrin_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459572
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_CONF355_water
O	0.509102	2.264597	0.556107
O	0.894123	2.502378	-1.629762
O	-1.030522	-2.618937	0.732990
N	-2.095270	2.691933	2.543078
C	3.844757	1.716329	-0.933832
C	3.840310	3.186932	-0.673443
C	2.729726	2.319376	-0.077905
C	3.561180	1.170411	-2.314391
C	4.811959	0.818963	-0.192684
C	4.804742	3.778374	0.331594
C	3.544251	4.171881	-1.779854
C	1.332170	2.379219	-0.511779
C	-0.884367	2.209397	0.278267
C	-1.305027	0.858778	-0.250320
C	-1.543743	2.484768	1.555421
C	-1.022396	-0.282919	0.491137
C	-1.957964	0.762503	-1.469305
C	-1.388114	-1.522674	-0.005015
C	-2.323497	-0.487458	-1.950781
C	-2.036347	-1.635079	-1.230531
C	-1.908238	-3.667020	0.870540
C	-3.268762	-3.469169	1.070352
C	-1.368571	-4.945073	0.865697
C	-4.090036	-4.571660	1.259481
C	-2.200831	-6.036950	1.068216
C	-3.563762	-5.856748	1.260155
H	2.833675	2.135895	0.985600
H	4.507455	1.028142	-2.840277
H	3.080844	0.192744	-2.245989
H	2.937565	1.800877	-2.939515
H	4.464106	-0.215019	-0.227641
H	5.797056	0.849456	-0.662750
H	4.934233	1.083026	0.855739
H	4.436705	4.744221	0.682074
H	4.954355	3.152372	1.208619
H	5.780016	3.946507	-0.129757
H	2.849146	3.818669	-2.534973
H	3.134622	5.093498	-1.362629
H	4.474286	4.431666	-2.289389
H	-1.185436	2.998233	-0.418257
H	-0.520530	-0.216944	1.449849
H	-2.177716	1.654731	-2.040897
H	-2.825533	-0.571147	-2.905103
H	-2.311400	-2.605103	-1.624450
H	-3.689231	-2.471604	1.086629
H	-0.305950	-5.082382	0.710858
H	-5.149959	-4.418978	1.415106
H	-1.778742	-7.033245	1.067752
H	-4.210773	-6.710025	1.412611

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	1.353130
O1	C13	1.421970
O2	C12	1.207037
O3	C21	1.373966
O3	C18	1.369057
N4	C15	1.150029
C5	C7	1.529566
C5	C8	1.511418
C5	C9	1.513290
C5	C6	1.493484
C6	C7	1.529940
C6	C10	1.513285
C6	C11	1.510603
C7	C12	1.464579
C7	H27	1.084211
C8	H30	1.084971
C8	H29	1.091437
C8	H28	1.091894
C9	H31	1.091486
C9	H33	1.088058
C9	H32	1.091929
C10	H36	1.091912
C10	H35	1.087858
C10	H34	1.091397
C11	H38	1.091444
C11	H39	1.091824
C11	H37	1.085419
C13	C14	1.510143
C13	C15	1.463464
C13	H40	1.094555
C14	C16	1.390364
C14	C17	1.386189
C16	H41	1.084136
C16	C18	1.384525
C17	H42	1.082164
C17	C19	1.388465
C18	C20	1.390946
C19	C20	1.385009
C19	H43	1.081561
C20	H44	1.082485
C21	C22	1.389279
C21	C23	1.387330
C22	C24	1.387713
C22	H45	1.082680
C23	C25	1.387756
C23	H46	1.082586
C24	C26	1.388674
C24	H47	1.082113
C25	H48	1.082018
C25	C26	1.388126
C26	H49	1.081641

Solvation input


CPCM Dielectric	-0.03292860Eh
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	-1132.68452712	Eh
Nuclear Repulsion	2200.18865243	Eh
Electronic Energy	-3332.87317955	Eh
One Electron Energy	-5909.62933568	Eh
Two Electron Energy	2576.75615613	Eh
Potential Energy	-2260.33708041	Eh
Kinetic Energy	1127.65255328	Eh
Virial Ratio	2.00446234
Dispersion correction	-0.023464477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03207	-27.02086	1.01120
y	7.16637	-7.90498	-0.73861
z	-10.05696	8.79054	-1.26642
μ [Debye]			4.52689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68452712	Eh
Final Single Point Energy	-1132.7079916
CPCM Dielectric	-0.0329286	Eh
Nuclear Repulsion	2200.18865243	Eh
Dispersion correction	-0.023464477	Eh

Report data

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