Fenhexamid_CONF9_water

Title:	Fenhexamid_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419871
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF9_water
Cl	-1.174882	-1.182994	-1.693941
Cl	-4.004206	0.118428	-1.599548
O	1.274289	0.728890	-0.847050
O	-4.565933	1.532073	0.974732
N	0.520743	-0.683613	0.722356
C	2.837717	-0.932458	-0.018798
C	3.916930	-0.147440	-0.776123
C	3.317522	-1.137580	1.427734
C	4.341141	1.150596	-0.094048
C	3.668136	0.172323	2.122043
C	4.752741	0.917850	1.354629
C	2.631030	-2.293775	-0.695530
C	1.497206	-0.199323	-0.083499
C	-0.773019	-0.135246	0.757167
C	-1.649481	-0.280756	-0.314612
C	-1.214144	0.547708	1.883100
C	-2.922836	0.278470	-0.265654
C	-2.483928	1.083883	1.949103
C	-3.351347	0.969615	0.868651
H	3.599429	0.044177	-1.803092
H	4.790882	-0.803528	-0.847168
H	4.212529	-1.766977	1.383593
H	2.595687	-1.708548	2.017815
H	3.529565	1.881504	-0.125680
H	5.169532	1.593201	-0.652923
H	3.998714	-0.032287	3.142847
H	2.776482	0.803131	2.210213
H	5.675860	0.329095	1.382159
H	4.977212	1.870162	1.840661
H	3.579004	-2.833030	-0.728299
H	1.915601	-2.916326	-0.156249
H	2.275887	-2.183038	-1.721652
H	0.738754	-1.404236	1.395822
H	-0.542317	0.660413	2.723444
H	-2.809474	1.612362	2.835250
H	-5.094052	1.406589	0.175500

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	1.715175
Cl2	C17	1.724601
O3	C13	1.222408
O4	C19	1.342696
O4	H36	0.966141
N5	H33	1.010140
N5	C14	1.405610
N5	C13	1.355514
C6	C8	1.537772
C6	C7	1.534436
C6	C12	1.534233
C6	C13	1.529262
C7	H20	1.091874
C7	H21	1.095121
C7	C9	1.526460
C8	H23	1.093273
C8	H22	1.095046
C8	C10	1.523431
C9	C11	1.523893
C9	H24	1.092649
C9	H25	1.092919
C10	H27	1.095783
C10	C11	1.523517
C10	H26	1.092331
C11	H28	1.095235
C11	H29	1.092480
C12	H30	1.091112
C12	H31	1.090978
C12	H32	1.091474
C14	C15	1.392145
C14	C16	1.388792
C15	C17	1.391605
C16	C18	1.379924
C16	H34	1.081773
C17	C19	1.395690
C18	H35	1.081909
C18	C19	1.390270

Solvation input


CPCM Dielectric	-0.03513629Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.47207314	Eh
Nuclear Repulsion	1759.02885538	Eh
Electronic Energy	-3428.50092852	Eh
One Electron Energy	-5787.23193171	Eh
Two Electron Energy	2358.73100319	Eh
Potential Energy	-3334.27945961	Eh
Kinetic Energy	1664.80738647	Eh
Virial Ratio	2.00280194
Dispersion correction	-0.019020002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.27695	-45.97806	0.29890
y	-1.12905	-0.20647	-1.33552
z	16.42498	-14.39378	2.03121
μ [Debye]			6.22545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.47207314	Eh
Final Single Point Energy	-1669.49109314
CPCM Dielectric	-0.03513629	Eh
Nuclear Repulsion	1759.02885538	Eh
Dispersion correction	-0.019020002	Eh

Report data

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