diniconazole_E_CONF14_octanol

Title:	diniconazole_E_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438181
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_E_CONF14_octanol
Cl	1.303624	-2.215139	-1.436465
Cl	5.442037	0.598793	0.478113
O	-2.068647	2.201709	1.050093
N	-2.696939	-0.634434	0.648681
N	-2.904869	-1.922520	0.336375
N	-4.795223	-0.999126	1.093489
C	-1.626434	1.744646	-1.277042
C	-1.289008	1.398787	0.194681
C	-1.333166	3.235135	-1.477077
C	-3.079581	1.471830	-1.665891
C	-0.703112	0.940926	-2.192471
C	-1.398910	-0.069762	0.544191
C	-0.355900	-0.888144	0.698521
C	1.059370	-0.494223	0.631189
C	-3.844967	-0.100347	1.105570
C	1.922523	-1.068141	-0.300856
C	1.610143	0.414829	1.533705
C	-4.167462	-2.093078	0.616140
C	3.267256	-0.741107	-0.363297
C	2.949390	0.761818	1.497375
C	3.766574	0.179701	0.542238
H	-0.230780	1.657352	0.307772
H	-1.446032	3.501048	-2.530148
H	-2.008236	3.872131	-0.905698
H	-0.309592	3.486106	-1.186968
H	-3.320106	0.408218	-1.687419
H	-3.260032	1.849955	-2.674751
H	-3.791284	1.973010	-1.008400
H	-0.873878	-0.133468	-2.116521
H	0.350485	1.128770	-1.971909
H	-0.870318	1.223062	-3.233805
H	-0.546738	-1.941970	0.869589
H	-1.685747	2.178964	1.933484
H	-3.937561	0.920733	1.429528
H	0.977163	0.852405	2.294903
H	-4.659856	-3.040735	0.462145
H	3.909429	-1.195890	-1.104757
H	3.346341	1.470197	2.210979

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	1.728655
Cl2	C21	1.728273
O3	C8	1.408634
O3	H33	0.963073
N4	C15	1.346092
N4	N5	1.341617
N4	C12	1.419384
N5	C18	1.304415
N6	C18	1.348583
N6	C15	1.308028
C7	C8	1.549014
C7	C10	1.528813
C7	C9	1.532181
C7	C11	1.528561
C8	C12	1.513563
C8	H22	1.095213
C9	H23	1.091974
C9	H24	1.089935
C9	H25	1.093094
C10	H27	1.092401
C10	H28	1.090870
C10	H26	1.090682
C11	H29	1.090528
C11	H31	1.091758
C11	H30	1.092703
C12	C13	1.334705
C13	C14	1.470611
C13	H32	1.084543
C14	C17	1.394368
C14	C16	1.393959
C15	H34	1.075233
C16	C19	1.385336
C17	C20	1.383945
C17	H35	1.082386
C18	H36	1.078990
C19	C21	1.384630
C19	H37	1.081192
C20	H38	1.081019
C20	C21	1.385257

Solvation input


CPCM Dielectric	-0.02403438Eh
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	-1741.79766198	Eh
Nuclear Repulsion	1978.34946531	Eh
Electronic Energy	-3720.14712729	Eh
One Electron Energy	-6318.67475667	Eh
Two Electron Energy	2598.52762938	Eh
Potential Energy	-3478.69021249	Eh
Kinetic Energy	1736.89255051	Eh
Virial Ratio	2.00282407
Dispersion correction	-0.022955518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.49453	27.62136	1.12683
y	19.15110	-17.98329	1.16781
z	-7.21073	7.94254	0.73181
μ [Debye]			4.52487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79766198	Eh
Final Single Point Energy	-1741.8206175
CPCM Dielectric	-0.02403438	Eh
Nuclear Repulsion	1978.34946531	Eh
Dispersion correction	-0.022955518	Eh

Report data

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