Fenhexamid_CONF9_octanol

Title:	Fenhexamid_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459307
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF9_octanol
Cl	-1.183971	-1.173503	-1.704320
Cl	-4.013572	0.136100	-1.591989
O	1.284713	0.726384	-0.849901
O	-4.556014	1.534195	0.992249
N	0.520529	-0.691247	0.710084
C	2.842078	-0.939244	-0.021181
C	3.922096	-0.153005	-0.776112
C	3.315067	-1.138035	1.428659
C	4.334816	1.149940	-0.096423
C	3.654279	0.175506	2.122179
C	4.735940	0.928742	1.357361
C	2.640834	-2.302912	-0.694521
C	1.502516	-0.201387	-0.091221
C	-0.770870	-0.138572	0.749354
C	-1.652452	-0.277368	-0.319309
C	-1.204595	0.544551	1.878182
C	-2.923839	0.285676	-0.262009
C	-2.472591	1.083356	1.952621
C	-3.347010	0.973535	0.876814
H	3.606689	0.036333	-1.804204
H	4.800017	-0.804863	-0.844391
H	4.213213	-1.764091	1.394097
H	2.592443	-1.710591	2.017173
H	3.518818	1.874920	-0.142517
H	5.166441	1.593900	-0.650230
H	3.984403	-0.025575	3.144385
H	2.756764	0.798706	2.208957
H	5.666207	0.351364	1.396710
H	4.946266	1.886301	1.840302
H	3.584073	-2.852162	-0.704433
H	1.907568	-2.918674	-0.170678
H	2.310006	-2.195884	-1.729314
H	0.734012	-1.418855	1.376995
H	-0.525869	0.655651	2.713726
H	-2.793295	1.611416	2.841181
H	-5.088729	1.418697	0.194690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.714873
Cl2	C17	1.725902
O3	C13	1.218110
O4	C19	1.337668
O4	H36	0.966036
N5	H33	1.009831
N5	C14	1.405241
N5	C13	1.358805
C6	C8	1.537944
C6	C7	1.534448
C6	C12	1.534104
C6	C13	1.530936
C7	H20	1.091927
C7	H21	1.095594
C7	C9	1.526427
C8	H23	1.093780
C8	H22	1.095357
C8	C10	1.523622
C9	C11	1.524243
C9	H24	1.092508
C9	H25	1.093345
C10	H27	1.096103
C10	C11	1.523910
C10	H26	1.092850
C11	H28	1.095587
C11	H29	1.092881
C12	H30	1.091546
C12	H31	1.091446
C12	H32	1.091650
C14	C15	1.392297
C14	C16	1.388894
C15	C17	1.391663
C16	C18	1.379734
C16	H34	1.082195
C17	C19	1.396117
C18	H35	1.082237
C18	C19	1.390694

Solvation input


CPCM Dielectric	-0.02780226Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.48100289	Eh
Nuclear Repulsion	1758.77630585	Eh
Electronic Energy	-3428.25730873	Eh
One Electron Energy	-5786.62138023	Eh
Two Electron Energy	2358.36407149	Eh
Potential Energy	-3334.28987214	Eh
Kinetic Energy	1664.80886925	Eh
Virial Ratio	2.00280641
Dispersion correction	-0.019026441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.30290	-46.02925	0.27365
y	-1.21569	0.01440	-1.20129
z	16.44484	-14.57390	1.87094
μ [Debye]			5.69409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48100289	Eh
Final Single Point Energy	-1669.50002933
CPCM Dielectric	-0.02780226	Eh
Nuclear Repulsion	1758.77630585	Eh
Dispersion correction	-0.019026441	Eh

Report data

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