Fenhexamid_0d

Title:	Fenhexamid_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285334
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H18Cl2NO2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Fenhexamid_0d
C	-1.195086	-0.545173	-1.214649
C	-2.122217	-0.255941	-0.033933
C	-2.528164	1.249368	-0.017649
C	-3.409990	1.620476	-1.207325
C	-4.646984	0.732870	-1.291364
C	-4.275607	-0.745543	-1.335312
C	-3.397410	-1.138857	-0.148768
C	-1.493975	-0.516553	1.318115
O	-2.249928	-0.470512	2.382635
N	-0.249934	-0.759771	1.626642
C	0.926236	-0.870003	0.813785
C	1.349089	-2.119783	0.391943
C	2.505320	-2.251455	-0.343248
C	3.266300	-1.128269	-0.655408
O	4.375286	-1.303754	-1.369836
C	2.850978	0.133764	-0.209937
Cl	3.819330	1.494404	-0.606643
C	1.684643	0.262341	0.534352
Cl	1.168978	1.801297	1.092264
H	-1.741143	-0.383540	-2.139121
H	-0.849559	-1.577327	-1.220664
H	-0.332320	0.116157	-1.235140
H	-1.625482	1.861977	-0.000010
H	-3.078943	1.479359	0.900036
H	-2.837770	1.559244	-2.135495
H	-3.700396	2.666169	-1.101666
H	-5.237139	0.995160	-2.169285
H	-5.287738	0.920569	-0.422923
H	-3.772497	-0.980886	-2.275039
H	-5.173718	-1.363442	-1.314011
H	-3.105837	-2.189278	-0.214157
H	-4.025506	-1.051091	0.745287
H	-0.096353	-0.841364	2.626306
H	0.760037	-2.993148	0.639992
H	2.847087	-3.217959	-0.685412
H	4.823760	-0.463587	-1.515234
H	-3.172951	-0.310795	2.157382

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	1.528829
C1	H21	1.088470
C1	H22	1.087264
C1	H20	1.085796
C2	C3	1.559171
C2	C7	1.555264
C2	C8	1.513486
C3	C4	1.526652
C3	H24	1.094714
C3	H23	1.091071
C4	C5	1.524815
C4	H25	1.092101
C4	H26	1.090401
C5	C6	1.524978
C5	H28	1.095439
C5	H27	1.089874
C6	C7	1.527682
C6	H29	1.091601
C6	H30	1.090347
C7	H32	1.096149
C7	H31	1.092097
C8	O9	1.306441
C8	N10	1.304600
O9	H37	0.963442
N10	C11	1.433968
N10	H33	1.014679
C11	C18	1.391211
C11	C12	1.385173
C12	C13	1.376486
C12	H34	1.082256
C13	C14	1.392150
C13	H35	1.080746
C14	C16	1.401308
C14	O15	1.330809
O15	H36	0.963405
C16	Cl17	1.716515
C16	C18	1.389545
C18	Cl19	1.716264

Total SCF energy

	Value	Units
Total Energy	-1669.80986179	Eh
Nuclear Repulsion	1785.46988849	Eh
Electronic Energy	-3455.27975028	Eh
One Electron Energy	-5817.33502772	Eh
Two Electron Energy	2362.05527744	Eh
Potential Energy	-3334.30908499	Eh
Kinetic Energy	1664.49922320	Eh
Virial Ratio	2.00319053
Dispersion correction	-0.021010676	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-42.20719	40.00352	-2.20366
y	-10.10834	9.16076	-0.94758
z	-9.68736	10.37533	0.68796
μ [Debye]			6.34296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.80986179	Eh
Final Single Point Energy	-1669.8336539
Nuclear Repulsion	1785.46988849	Eh
Zero point vibrational energy	0.30828558	Eh
Dispersion correction	-0.021010676	Eh


Total enthalpy	-1669.50740618	Eh
Final Gibbs free energy	-1669.56798763	Eh

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