fenarimol_CONF5_octanol

Title:	fenarimol_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437713
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF5_octanol
Cl	0.744045	0.617384	-2.134141
Cl	-5.257180	0.420132	-0.084492
O	0.841742	-0.385368	2.288750
N	1.397331	-3.839797	-0.013585
N	3.177952	-2.527101	-0.824730
C	0.670690	-0.257124	0.892552
C	-0.826497	-0.131330	0.589112
C	1.346499	1.058692	0.500443
C	1.338463	-1.470204	0.257176
C	-1.561976	0.768659	1.359900
C	-1.491271	-0.850900	-0.395395
C	1.385683	1.537542	-0.811149
C	1.921537	1.864803	1.481771
C	0.803934	-2.742144	0.430658
C	2.571149	-1.435455	-0.378273
C	-2.919326	0.946969	1.158925
C	-2.853871	-0.690341	-0.605349
C	1.955979	2.761172	-1.128634
C	2.493929	3.090248	1.177354
C	-3.558334	0.209013	0.174222
C	2.509060	3.544525	-0.130093
C	2.555936	-3.676811	-0.631464
H	-1.076466	1.353099	2.130949
H	-0.963973	-1.548809	-1.030264
H	1.920775	1.536161	2.509848
H	0.283486	-1.102591	2.611313
H	-0.140244	-2.891008	0.945840
H	3.104638	-0.503528	-0.526695
H	-3.469373	1.652957	1.766388
H	-3.350688	-1.264164	-1.375752
H	1.966908	3.098286	-2.156329
H	2.926659	3.686571	1.969522
H	2.949671	4.500297	-0.380272
H	3.044926	-4.570306	-1.001459

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	1.734560
Cl2	C20	1.731353
O3	C6	1.412471
O3	H26	0.964420
N4	C22	1.323142
N4	C14	1.324505
N5	C15	1.326358
N5	C22	1.321397
C6	C9	1.523544
C6	C7	1.532798
C6	C8	1.530307
C7	C10	1.394641
C7	C11	1.388870
C8	C12	1.396820
C8	C13	1.394090
C9	C15	1.387270
C9	C14	1.390557
C10	C16	1.383685
C10	H23	1.082500
C11	H24	1.080823
C11	C17	1.387998
C12	C18	1.386833
C13	C19	1.386369
C13	H25	1.079328
C14	H27	1.085838
C15	H28	1.084033
C16	H29	1.081657
C16	C20	1.386561
C17	H30	1.081490
C17	C20	1.383053
C18	C21	1.384422
C18	H31	1.081629
C19	C21	1.384202
C19	H32	1.081844
C21	H33	1.081771
C22	H34	1.083670

Solvation input


CPCM Dielectric	-0.02338162Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1760.24220037	Eh
Nuclear Repulsion	2018.97373428	Eh
Electronic Energy	-3779.21593466	Eh
One Electron Energy	-6424.95741628	Eh
Two Electron Energy	2645.74148162	Eh
Potential Energy	-3515.58904401	Eh
Kinetic Energy	1755.34684363	Eh
Virial Ratio	2.00278883
Dispersion correction	-0.020050333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82140	-12.75860	0.06280
y	2.27502	-1.24234	1.03268
z	8.15660	-7.34467	0.81193
μ [Debye]			3.34283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24220037	Eh
Final Single Point Energy	-1760.26225071
CPCM Dielectric	-0.02338162	Eh
Nuclear Repulsion	2018.97373428	Eh
Dispersion correction	-0.020050333	Eh

Report data

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