diniconazole_Z_CONF5_octanol

Title:	diniconazole_Z_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438161
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_CONF5_octanol
Cl	-1.178509	2.469111	-1.251453
Cl	-5.409836	-0.612855	-0.104093
O	2.807546	1.380015	1.915208
N	1.248846	-1.414546	0.191664
N	1.775027	-2.435520	0.880904
N	0.680738	-3.187747	-0.922566
C	3.671582	0.815675	-0.240077
C	2.827561	0.344261	0.970191
C	3.735833	-0.285502	-1.299439
C	5.095204	1.090591	0.252498
C	3.098292	2.083637	-0.869677
C	1.411675	-0.074773	0.615303
C	0.365972	0.748583	0.683394
C	-1.041938	0.392735	0.471938
C	0.600250	-1.883005	-0.884466
C	-1.857005	1.140095	-0.375440
C	-1.632061	-0.678242	1.144836
C	1.405297	-3.474248	0.180198
C	-3.197974	0.845624	-0.563480
C	-2.966249	-0.999386	0.975183
C	-3.738562	-0.230313	0.118561
H	3.329735	-0.543981	1.380201
H	4.470567	-0.021667	-2.062476
H	4.040024	-1.246733	-0.878417
H	2.787074	-0.426065	-1.818525
H	5.541354	0.200816	0.705321
H	5.134503	1.894693	0.987025
H	5.733064	1.382213	-0.585003
H	2.090409	1.931204	-1.261477
H	3.723106	2.394189	-1.710710
H	3.063083	2.919193	-0.169576
H	0.577180	1.781641	0.933913
H	2.425710	1.042496	2.732865
H	0.112394	-1.243168	-1.603611
H	-1.037942	-1.267234	1.831489
H	1.668429	-4.478961	0.473039
H	-3.803535	1.442796	-1.230902
H	-3.394636	-1.833296	1.513242

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	1.730329
Cl2	C21	1.728893
O3	H33	0.963473
O3	C8	1.402228
N4	C15	1.340965
N4	C12	1.414558
N4	N5	1.339517
N5	C18	1.306386
N6	C18	1.350243
N6	C15	1.307777
C7	C8	1.548984
C7	C9	1.529368
C7	C11	1.527346
C7	C10	1.531309
C8	H22	1.099664
C8	C12	1.518640
C9	H24	1.092592
C9	H25	1.090574
C9	H23	1.091636
C10	H27	1.089796
C10	H28	1.092390
C10	H26	1.093526
C11	H31	1.090658
C11	H30	1.092782
C11	H29	1.092049
C12	C13	1.332684
C13	H32	1.083779
C13	C14	1.467499
C14	C16	1.393173
C14	C17	1.395718
C15	H34	1.079150
C16	C19	1.385738
C17	H35	1.082304
C17	C20	1.382741
C18	H36	1.079093
C19	C21	1.383855
C19	H37	1.081097
C20	H38	1.080939
C20	C21	1.386269

Solvation input


CPCM Dielectric	-0.02201127Eh
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	-1741.80160929	Eh
Nuclear Repulsion	1975.76430256	Eh
Electronic Energy	-3717.56591185	Eh
One Electron Energy	-6313.49235685	Eh
Two Electron Energy	2595.92644501	Eh
Potential Energy	-3478.68615593	Eh
Kinetic Energy	1736.88454665	Eh
Virial Ratio	2.00283097
Dispersion correction	-0.022609965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.38007	-43.14742	0.23265
y	1.53018	-1.17988	0.35030
z	1.21036	-0.57326	0.63710
μ [Debye]			1.94032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.80160929	Eh
Final Single Point Energy	-1741.82421925
CPCM Dielectric	-0.02201127	Eh
Nuclear Repulsion	1975.76430256	Eh
Dispersion correction	-0.022609965	Eh

Report data

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