oxpoconazole_CONF72_octanol

Title:	oxpoconazole_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211973
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF72_octanol
Cl	-5.448670	3.348326	1.533969
O	1.966817	1.428081	0.560434
O	3.328844	-2.238484	-1.533847
N	2.623287	-0.611940	-0.120552
N	1.550543	-2.705153	-0.206050
N	-0.149412	-4.095466	-0.338897
C	1.598945	0.080578	0.721701
C	3.717655	0.324018	-0.478975
C	3.367781	1.480555	0.455425
C	0.158501	-0.053274	0.234667
C	1.704373	-0.306326	2.195043
C	5.099366	-0.224115	-0.154556
C	3.623865	0.780186	-1.933513
C	-0.086081	0.299732	-1.225240
C	2.577916	-1.827095	-0.674769
C	-1.536997	0.051738	-1.648039
C	-2.531354	0.863914	-0.866141
C	1.481157	-3.347592	1.005617
C	0.559819	-3.216241	-0.984719
C	-2.661564	2.233158	-1.090643
C	-3.323682	0.283849	0.119806
C	0.420636	-4.194319	0.900833
C	-3.552488	3.003323	-0.359799
C	-4.221702	1.036966	0.863371
C	-4.327835	2.395076	0.615694
H	3.852819	1.368229	1.433616
H	3.656891	2.448663	0.046509
H	-0.430896	0.610741	0.873705
H	-0.212328	-1.055831	0.453672
H	1.164924	0.427930	2.794507
H	2.736827	-0.338845	2.543264
H	1.253617	-1.274795	2.395707
H	5.822192	0.593633	-0.177215
H	5.430995	-0.972452	-0.870799
H	5.129181	-0.663097	0.843727
H	4.402319	1.518722	-2.132083
H	3.766419	-0.041750	-2.631486
H	2.662094	1.248419	-2.146693
H	0.172252	1.345720	-1.405578
H	0.557050	-0.288596	-1.885023
H	-1.769950	-1.011133	-1.541273
H	-1.632520	0.281151	-2.712114
H	2.195219	-3.182329	1.793855
H	0.402011	-2.890122	-2.001448
H	-2.061059	2.714294	-1.853921
H	-3.246913	-0.778882	0.316664
H	0.046416	-4.875307	1.649136
H	-3.641917	4.064000	-0.552884
H	-4.829466	0.564966	1.623745

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	C25	1.734412
O2	C7	1.406094
O2	C9	1.405874
O3	C15	1.212909
N4	C7	1.496077
N4	C8	1.483956
N4	C15	1.336345
N5	C15	1.430447
N5	C18	1.373200
N5	C19	1.359805
N6	C22	1.368085
N6	C19	1.301204
C7	C11	1.526940
C7	C10	1.526433
C8	C9	1.527447
C8	C13	1.527274
C8	C12	1.521454
C9	H26	1.097605
C9	H27	1.089968
C10	C14	1.521763
C10	H28	1.093926
C10	H29	1.091145
C11	H30	1.090639
C11	H31	1.090081
C11	H32	1.086913
C12	H33	1.091651
C12	H35	1.090946
C12	H34	1.087653
C13	H36	1.091264
C13	H38	1.090730
C13	H37	1.087689
C14	C16	1.531476
C14	H40	1.093188
C14	H39	1.092405
C16	C17	1.503243
C16	H41	1.093326
C16	H42	1.092708
C17	C20	1.393623
C17	C21	1.391528
C18	C22	1.361114
C18	H43	1.076344
C19	H44	1.079349
C20	C23	1.386013
C20	H45	1.083832
C21	C24	1.387989
C21	H46	1.083533
C22	H47	1.078769
C23	C25	1.386620
C23	H48	1.081811
C24	C25	1.384583
C24	H49	1.081818

Solvation input


CPCM Dielectric	-0.03081489Eh
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	-1513.52199446	Eh
Nuclear Repulsion	2428.96113167	Eh
Electronic Energy	-3942.48312612	Eh
One Electron Energy	-6894.75001675	Eh
Two Electron Energy	2952.26689063	Eh
Potential Energy	-3021.67856351	Eh
Kinetic Energy	1508.15656905	Eh
Virial Ratio	2.00355761
Dispersion correction	-0.030174006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36204	-29.58262	1.77942
y	-4.58678	6.05194	1.46516
z	-4.94563	5.77413	0.82850
μ [Debye]			6.22583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52199446	Eh
Final Single Point Energy	-1513.55216846
CPCM Dielectric	-0.03081489	Eh
Nuclear Repulsion	2428.96113167	Eh
Dispersion correction	-0.030174006	Eh

Report data

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