fenarimol_CONF4_gas

Title:	fenarimol_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212670
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF4_gas
Cl	0.677206	0.442334	-2.233454
Cl	-5.381099	0.187697	0.162142
O	0.741832	-0.085872	2.299554
N	1.394549	-3.312579	-0.882918
N	3.200627	-2.723026	0.519122
C	0.601348	-0.043502	0.891762
C	-0.893253	0.019277	0.599764
C	1.389158	1.140584	0.313370
C	1.279579	-1.317858	0.408485
C	-1.695335	-1.044508	1.014291
C	-1.516490	1.147575	0.082911
C	1.499153	1.404606	-1.053826
C	2.096970	1.976666	1.173266
C	0.749797	-2.217940	-0.503419
C	2.545792	-1.636073	0.889730
C	-3.070563	-1.004681	0.875340
C	-2.895634	1.206674	-0.053681
C	2.264390	2.456741	-1.534204
C	2.864870	3.031222	0.706285
C	-3.665724	0.126015	0.336227
C	2.949844	3.274457	-0.653088
C	2.587006	-3.509692	-0.351403
H	-1.242665	-1.922445	1.457962
H	-0.934530	2.008751	-0.216048
H	2.064033	1.785028	2.235687
H	0.111486	0.530321	2.686419
H	-0.225743	-2.059706	-0.948008
H	3.051070	-0.988763	1.598217
H	-3.676319	-1.842703	1.190951
H	-3.364165	2.091354	-0.461855
H	2.322277	2.626863	-2.600424
H	3.401289	3.654802	1.408617
H	3.548517	4.091146	-1.033096
H	3.117733	-4.403688	-0.659046

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	C12	1.730054
Cl2	C20	1.725289
O3	C6	1.415418
O3	H26	0.962650
N4	C14	1.325881
N4	C22	1.320347
N5	C22	1.324080
N5	C15	1.321978
C6	C8	1.535331
C6	C7	1.524151
C6	C9	1.522346
C7	C10	1.395280
C7	C11	1.388747
C8	C12	1.396793
C8	C13	1.392642
C9	C15	1.391457
C9	C14	1.386501
C10	C16	1.382804
C10	H23	1.082833
C11	C17	1.387151
C11	H24	1.081517
C12	C18	1.386845
C13	C19	1.385579
C13	H25	1.080069
C14	H27	1.083686
C15	H28	1.084560
C16	C20	1.386843
C16	H29	1.081125
C17	C20	1.383073
C17	H30	1.081104
C18	C21	1.383789
C18	H31	1.081257
C19	C21	1.383575
C19	H32	1.081604
C21	H33	1.081571
C22	H34	1.084225

Total SCF energy

	Value	Units
Total Energy	-1760.21909796	Eh
Nuclear Repulsion	2017.57049424	Eh
Electronic Energy	-3777.78959220	Eh
One Electron Energy	-6421.85876718	Eh
Two Electron Energy	2644.06917498	Eh
Potential Energy	-3515.60274556	Eh
Kinetic Energy	1755.38364760	Eh
Virial Ratio	2.00275464
Dispersion correction	-0.020065054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94297	-13.93231	0.01066
y	4.28909	-2.75507	1.53402
z	7.16545	-6.72464	0.44081
μ [Debye]			4.05704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.21909796	Eh
Final Single Point Energy	-1760.23916301
Nuclear Repulsion	2017.57049424	Eh
Dispersion correction	-0.020065054	Eh

Report data

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