diniconazole_Z_CONF7_octanol

Title:	diniconazole_Z_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438160
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF7_octanol
Cl	-1.122607	2.536760	-1.080631
Cl	-5.409684	-0.581880	-0.303434
O	2.762017	1.102634	2.207091
N	1.250494	-1.410525	0.093924
N	1.787335	-2.488413	0.680081
N	0.722889	-3.070209	-1.200494
C	3.678981	0.827295	-0.058901
C	2.799077	0.255473	1.087582
C	3.145043	2.169405	-0.562483
C	3.733272	-0.149627	-1.234160
C	5.098846	1.013459	0.482904
C	1.392403	-0.121204	0.657490
C	0.337719	0.681300	0.785509
C	-1.061137	0.341770	0.492810
C	0.619647	-1.778202	-1.032305
C	-1.840760	1.154333	-0.328288
C	-1.677136	-0.772448	1.062212
C	1.441618	-3.457062	-0.125100
C	-3.174651	0.884440	-0.584955
C	-3.006712	-1.069383	0.822367
C	-3.745277	-0.233274	-0.000249
H	3.279602	-0.667169	1.429609
H	3.764342	2.528756	-1.386332
H	2.122674	2.096008	-0.937778
H	3.168460	2.958158	0.194730
H	4.483442	0.182632	-1.954219
H	2.789346	-0.207614	-1.777206
H	4.011801	-1.158367	-0.921432
H	5.510096	0.071736	0.853741
H	5.144783	1.738311	1.296471
H	5.761976	1.370453	-0.307235
H	0.512736	1.685299	1.154427
H	2.671983	2.018291	1.924544
H	0.127704	-1.079579	-1.690864
H	-1.108097	-1.415124	1.721586
H	1.719283	-4.481896	0.065875
H	-3.752876	1.531434	-1.229852
H	-3.460915	-1.936784	1.280583

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	C16	1.729991
Cl2	C21	1.727338
O3	H33	0.962479
O3	C8	1.404406
N4	C15	1.342217
N4	C12	1.414247
N4	N5	1.339261
N5	C18	1.306184
N6	C18	1.350074
N6	C15	1.306992
C7	C11	1.531087
C7	C8	1.554231
C7	C10	1.529234
C7	C9	1.529688
C8	H22	1.095059
C8	C12	1.518419
C9	H25	1.093641
C9	H23	1.091509
C9	H24	1.091546
C10	H28	1.092215
C10	H27	1.090531
C10	H26	1.091621
C11	H30	1.090602
C11	H31	1.091561
C11	H29	1.092469
C12	C13	1.331450
C13	H32	1.083857
C13	C14	1.468929
C14	C16	1.393654
C14	C17	1.394688
C15	H34	1.078787
C16	C19	1.384913
C17	H35	1.082410
C17	C20	1.383282
C18	H36	1.078821
C19	C21	1.384478
C19	H37	1.081128
C20	H38	1.081040
C20	C21	1.386093

Solvation input


CPCM Dielectric	-0.02390441Eh
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	-1741.79905048	Eh
Nuclear Repulsion	1976.05847164	Eh
Electronic Energy	-3717.85752211	Eh
One Electron Energy	-6313.91675535	Eh
Two Electron Energy	2596.05923323	Eh
Potential Energy	-3478.68760536	Eh
Kinetic Energy	1736.88855488	Eh
Virial Ratio	2.00282718
Dispersion correction	-0.022710422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.49563	-43.03271	0.46292
y	2.60901	-1.37440	1.23461
z	1.72112	-1.95929	-0.23817
μ [Debye]			3.40571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79905048	Eh
Final Single Point Energy	-1741.8217609
CPCM Dielectric	-0.02390441	Eh
Nuclear Repulsion	1976.05847164	Eh
Dispersion correction	-0.022710422	Eh

Report data

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