Fenhexamid_0c

Title:	Fenhexamid_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285335
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H18Cl2NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Fenhexamid_0c
C	-2.364193	-0.872417	1.681097
C	-2.275852	-0.309254	0.246847
C	-3.696272	-0.036444	-0.308198
C	-4.389637	1.155009	0.352058
C	-3.539312	2.414084	0.257126
C	-2.160005	2.173462	0.853346
C	-1.447574	0.995095	0.192149
C	-1.637989	-1.401781	-0.594910
O	-2.380886	-2.152860	-1.357682
N	-0.380989	-1.749486	-0.637872
C	0.754280	-1.206068	0.046474
C	1.065105	-1.633661	1.327045
C	2.179280	-1.145411	1.972961
C	3.014277	-0.234196	1.333432
O	4.077874	0.211826	1.997202
C	2.721127	0.171639	0.023847
Cl	3.787245	1.278513	-0.740655
C	1.595926	-0.321211	-0.623671
Cl	1.230098	0.154990	-2.229839
H	-2.973184	-0.213010	2.293905
H	-1.381717	-0.936741	2.143241
H	-2.828696	-1.859679	1.699364
H	-4.337662	-0.916127	-0.167138
H	-3.629988	0.173361	-1.382168
H	-4.608562	0.929896	1.398325
H	-5.354495	1.301433	-0.133805
H	-4.035405	3.238887	0.768580
H	-3.439433	2.711267	-0.791655
H	-2.245353	2.002627	1.929891
H	-1.532570	3.057493	0.736806
H	-0.485254	0.845539	0.677155
H	-1.246884	1.242751	-0.854222
H	-0.189300	-2.505251	-1.286670
H	0.431995	-2.362742	1.814655
H	2.434581	-1.465774	2.973046
H	4.590353	0.818286	1.451459
H	-3.301734	-1.863232	-1.344127

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.543383
C1	H22	1.091230
C1	H21	1.087646
C1	H20	1.086840
C2	C3	1.549223
C2	C7	1.546080
C2	C8	1.519552
C3	C4	1.528481
C3	H23	1.097780
C3	H24	1.096277
C4	C5	1.522279
C4	H25	1.092373
C4	H26	1.090162
C5	C6	1.521797
C5	H28	1.094639
C5	H27	1.089951
C6	C7	1.527510
C6	H29	1.093352
C6	H30	1.090306
C7	H32	1.093847
C7	H31	1.087960
C8	N10	1.304911
C8	O9	1.303011
O9	H37	0.965417
N10	C11	1.432644
N10	H33	1.014329
C11	C18	1.392995
C11	C12	1.385392
C12	C13	1.377310
C12	H34	1.081735
C13	C14	1.391593
C13	H35	1.080732
C14	C16	1.402017
C14	O15	1.330701
O15	H36	0.963465
C16	Cl17	1.716462
C16	C18	1.388617
C18	Cl19	1.714752

Total SCF energy

	Value	Units
Total Energy	-1669.81235702	Eh
Nuclear Repulsion	1795.32682556	Eh
Electronic Energy	-3465.13918258	Eh
One Electron Energy	-5837.00521499	Eh
Two Electron Energy	2371.86603241	Eh
Potential Energy	-3334.31873279	Eh
Kinetic Energy	1664.50637576	Eh
Virial Ratio	2.00318772
Dispersion correction	-0.021206299	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.75378	38.40092	-2.35286
y	2.14236	-3.29609	-1.15374
z	15.68960	-15.49024	0.19935
μ [Debye]			6.68005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.81235702	Eh
Final Single Point Energy	-1669.83630811
Nuclear Repulsion	1795.32682556	Eh
Zero point vibrational energy	0.30841056	Eh
Dispersion correction	-0.021206299	Eh


Total enthalpy	-1669.5089774	Eh
Final Gibbs free energy	-1669.5718181	Eh

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