diniconazole_Z_CONF8_octanol

Title:	diniconazole_Z_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438159
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_CONF8_octanol
Cl	-1.152453	2.408378	-1.317809
Cl	-5.401677	-0.618791	-0.095141
O	2.712076	1.366583	1.961991
N	1.248690	-1.391302	0.213537
N	1.773591	-2.416810	0.896536
N	0.677445	-3.157815	-0.909482
C	3.671932	0.805837	-0.233695
C	2.822154	0.357061	0.989746
C	3.786399	-0.333823	-1.247280
C	5.082315	1.140243	0.265015
C	3.073168	2.034961	-0.912544
C	1.411669	-0.053215	0.639754
C	0.365345	0.768638	0.701330
C	-1.039907	0.400596	0.485330
C	0.597238	-1.853921	-0.864895
C	-1.844585	1.116595	-0.398741
C	-1.636042	-0.644906	1.190549
C	1.401904	-3.451887	0.191155
C	-3.183180	0.816296	-0.589434
C	-2.969359	-0.970190	1.019541
C	-3.732471	-0.232277	0.128173
H	3.319611	-0.527558	1.413970
H	4.522712	-0.079830	-2.012016
H	4.112679	-1.267806	-0.783797
H	2.849862	-0.524890	-1.771843
H	5.738386	1.362798	-0.578170
H	5.528424	0.305578	0.811755
H	5.109652	2.021124	0.910598
H	2.083630	1.835966	-1.326715
H	3.708972	2.354042	-1.740637
H	2.984385	2.880092	-0.228631
H	0.561795	1.805536	0.944758
H	3.594021	1.588742	2.275776
H	0.111552	-1.211228	-1.582902
H	-1.046793	-1.208528	1.902503
H	1.662763	-4.458796	0.478067
H	-3.781074	1.386906	-1.286251
H	-3.406726	-1.782410	1.582965

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	1.729866
Cl2	C21	1.727863
O3	H33	0.962103
O3	C8	1.405885
N4	C15	1.342170
N4	C12	1.413754
N4	N5	1.339282
N5	C18	1.306560
N6	C18	1.350082
N6	C15	1.307119
C7	C10	1.532879
C7	C8	1.555741
C7	C9	1.529471
C7	C11	1.526467
C8	H22	1.099991
C8	C12	1.510062
C9	H24	1.092520
C9	H25	1.090309
C9	H23	1.091554
C10	H28	1.092463
C10	H26	1.091293
C10	H27	1.092979
C11	H31	1.090810
C11	H30	1.091695
C11	H29	1.091019
C12	C13	1.331926
C13	H32	1.083055
C13	C14	1.468620
C14	C16	1.393464
C14	C17	1.394914
C15	H34	1.079110
C16	C19	1.385056
C17	H35	1.082480
C17	C20	1.383036
C18	H36	1.078996
C19	C21	1.384264
C19	H37	1.081030
C20	H38	1.080943
C20	C21	1.386143

Solvation input


CPCM Dielectric	-0.02265072Eh
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	-1741.79995620	Eh
Nuclear Repulsion	1978.04827547	Eh
Electronic Energy	-3719.84823167	Eh
One Electron Energy	-6318.40030359	Eh
Two Electron Energy	2598.55207192	Eh
Potential Energy	-3478.69228434	Eh
Kinetic Energy	1736.89232814	Eh
Virial Ratio	2.00282552
Dispersion correction	-0.022691659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.40479	-43.16883	1.23596
y	2.14729	-1.36618	0.78111
z	1.01801	-0.80217	0.21584
μ [Debye]			3.75664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.7999562	Eh
Final Single Point Energy	-1741.82264786
CPCM Dielectric	-0.02265072	Eh
Nuclear Repulsion	1978.04827547	Eh
Dispersion correction	-0.022691659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License