oxpoconazole_CONF348_octanol

Title:	oxpoconazole_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212049
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_CONF348_octanol
Cl	-6.426931	3.794593	0.949911
O	2.138568	1.220738	0.350477
O	3.988123	-2.391373	-1.421436
N	2.994960	-0.801870	-0.146044
N	2.114596	-2.982700	-0.292316
N	0.649930	-4.600860	-0.571503
C	1.789239	-0.138015	0.449602
C	4.079790	0.188663	-0.351313
C	3.531647	1.320703	0.510749
C	0.527359	-0.344820	-0.387375
C	1.584978	-0.506036	1.917207
C	5.426695	-0.281775	0.176899
C	4.175057	0.639413	-1.807804
C	-0.637713	0.549500	0.026415
C	3.107569	-2.027235	-0.671163
C	-1.850909	0.334744	-0.881309
C	-3.015182	1.183873	-0.457742
C	1.939702	-3.564070	0.940816
C	1.332094	-3.668571	-1.168644
C	-3.974654	0.694158	0.424316
C	-3.135773	2.501316	-0.893402
C	1.027626	-4.553814	0.743323
C	-5.025620	1.486681	0.862089
C	-4.178237	3.310622	-0.467392
C	-5.117200	2.793417	0.411021
H	3.829697	1.207150	1.561014
H	3.859030	2.303317	0.171502
H	0.202220	-1.382257	-0.306407
H	0.771782	-0.165911	-1.438982
H	2.525566	-0.530546	2.467684
H	1.100732	-1.472557	2.033800
H	0.942471	0.235333	2.392238
H	5.905341	-1.004008	-0.480718
H	5.334437	-0.724912	1.169520
H	6.094839	0.577430	0.260543
H	3.224707	1.036168	-2.167759
H	4.919513	1.432434	-1.896270
H	4.478894	-0.170676	-2.466912
H	-0.930145	0.337078	1.058136
H	-0.347826	1.601762	-0.008775
H	-2.137585	-0.720077	-0.863406
H	-1.576873	0.566833	-1.913861
H	2.491548	-3.257426	1.812452
H	1.290688	-3.417344	-2.217406
H	-3.907383	-0.327619	0.778891
H	-2.405471	2.909991	-1.581893
H	0.631285	-5.239125	1.476118
H	-5.763081	1.085655	1.544479
H	-4.255693	4.330667	-0.819412

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	1.734402
O2	C7	1.406437
O2	C9	1.405827
O3	C15	1.212799
N4	C7	1.499754
N4	C8	1.483289
N4	C15	1.337890
N5	C15	1.429137
N5	C18	1.374479
N5	C19	1.360397
N6	C22	1.368808
N6	C19	1.300418
C7	C10	1.528280
C7	C11	1.526770
C8	C13	1.527618
C8	C9	1.524836
C8	C12	1.521339
C9	H26	1.097627
C9	H27	1.089862
C10	C14	1.525917
C10	H29	1.094362
C10	H28	1.090205
C11	H30	1.090106
C11	H32	1.089999
C11	H31	1.087314
C12	H35	1.091625
C12	H34	1.090953
C12	H33	1.087742
C13	H37	1.091294
C13	H36	1.090939
C13	H38	1.087651
C14	C16	1.530336
C14	H39	1.093201
C14	H40	1.092029
C16	C17	1.501986
C16	H41	1.093230
C16	H42	1.093218
C17	C21	1.392838
C17	C20	1.392276
C18	C22	1.360323
C18	H43	1.076250
C19	H44	1.079227
C20	C23	1.387180
C20	H45	1.083641
C21	C24	1.386792
C21	H46	1.083686
C22	H47	1.078761
C23	C25	1.385427
C23	H48	1.081816
C24	C25	1.385916
C24	H49	1.081855

Solvation input


CPCM Dielectric	-0.03171694Eh
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	-1513.52242259	Eh
Nuclear Repulsion	2336.38190822	Eh
Electronic Energy	-3849.90433082	Eh
One Electron Energy	-6709.45201125	Eh
Two Electron Energy	2859.54768044	Eh
Potential Energy	-3021.67641160	Eh
Kinetic Energy	1508.15398900	Eh
Virial Ratio	2.00355961
Dispersion correction	-0.027327440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61469	-32.15521	1.45947
y	-5.69567	7.23443	1.53876
z	-0.50139	1.64858	1.14719
μ [Debye]			6.12878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52242259	Eh
Final Single Point Energy	-1513.54975003
CPCM Dielectric	-0.03171694	Eh
Nuclear Repulsion	2336.38190822	Eh
Dispersion correction	-0.027327440	Eh

Report data

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