oxpoconazole_CONF79_octanol

Title:	oxpoconazole_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211966
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_CONF79_octanol
Cl	-5.298292	-0.645399	-0.523874
O	3.341947	1.185077	1.195573
O	2.045468	-1.985908	-1.682262
N	2.368425	-0.294288	-0.211785
N	0.567965	-1.805819	0.031189
N	-0.728774	-3.250530	1.068373
C	2.194641	0.369595	1.113994
C	3.589606	0.193162	-0.896051
C	3.838722	1.462345	-0.090154
C	0.919493	1.214185	1.215662
C	2.275177	-0.594991	2.290248
C	4.745250	-0.790263	-0.720923
C	3.375908	0.549192	-2.360761
C	0.708601	2.281568	0.150610
C	1.726901	-1.365100	-0.691480
C	-0.613856	3.038579	0.327239
C	-1.821315	2.169078	0.124813
C	-0.722139	-1.364840	-0.143302
C	0.497383	-2.962360	0.743942
C	-2.261444	1.859063	-1.160829
C	-2.497568	1.605345	1.202690
C	-1.500906	-2.264620	0.516724
C	-3.332522	1.003880	-1.371412
C	-3.569067	0.744998	1.014005
C	-3.974575	0.446996	-0.276091
H	4.900797	1.697922	-0.011979
H	3.338094	2.322874	-0.546548
H	0.949119	1.694887	2.198746
H	0.060954	0.541958	1.248092
H	2.459278	-0.022754	3.200130
H	3.092535	-1.307192	2.171410
H	1.349994	-1.143724	2.445984
H	4.958149	-0.974506	0.333253
H	5.649116	-0.380091	-1.173818
H	4.542765	-1.745933	-1.201299
H	2.457950	1.121823	-2.502356
H	4.206017	1.175309	-2.693785
H	3.343161	-0.322734	-3.008522
H	1.511681	3.019255	0.193868
H	0.737797	1.841908	-0.851334
H	-0.635452	3.865231	-0.386525
H	-0.641298	3.487935	1.323207
H	-0.962757	-0.482837	-0.712839
H	1.377667	-3.530435	1.003670
H	-1.759876	2.288828	-2.020171
H	-2.182833	1.832604	2.214200
H	-2.574616	-2.258160	0.619309
H	-3.657346	0.773842	-2.377359
H	-4.074357	0.309653	1.865641

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	1.734056
O2	C7	1.409956
O2	C9	1.405972
O3	C15	1.211832
N4	C7	1.492860
N4	C8	1.482265
N4	C15	1.337273
N5	C15	1.435136
N5	C18	1.374510
N5	C19	1.360362
N6	C22	1.368402
N6	C19	1.300676
C7	C10	1.532864
C7	C11	1.523314
C8	C12	1.527517
C8	C9	1.523927
C8	C13	1.522432
C9	H27	1.095187
C9	H26	1.090693
C10	C14	1.522537
C10	H28	1.094717
C10	H29	1.090885
C11	H31	1.090608
C11	H30	1.090520
C11	H32	1.086888
C12	H33	1.091127
C12	H34	1.091022
C12	H35	1.088608
C13	H37	1.091791
C13	H36	1.091147
C13	H38	1.086702
C14	C16	1.534000
C14	H40	1.094552
C14	H39	1.091325
C16	C17	1.501654
C16	H42	1.092990
C16	H41	1.092373
C17	C20	1.393807
C17	C21	1.391737
C18	C22	1.360778
C18	H43	1.077125
C19	H44	1.079383
C20	C23	1.386684
C20	H45	1.083853
C21	C24	1.387051
C21	H46	1.083447
C22	H47	1.078619
C23	C25	1.386391
C23	H48	1.081831
C24	C25	1.384771
C24	H49	1.081724

Solvation input


CPCM Dielectric	-0.03108666Eh
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	-1513.51870596	Eh
Nuclear Repulsion	2516.89996993	Eh
Electronic Energy	-4030.41867588	Eh
One Electron Energy	-7070.52308365	Eh
Two Electron Energy	3040.10440777	Eh
Potential Energy	-3021.67831038	Eh
Kinetic Energy	1508.15960442	Eh
Virial Ratio	2.00355340
Dispersion correction	-0.033142127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.83670	-31.93527	1.90142
y	14.09908	-11.02958	3.06950
z	1.99085	-1.82282	0.16803
μ [Debye]			9.18762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51870596	Eh
Final Single Point Energy	-1513.55184808
CPCM Dielectric	-0.03108666	Eh
Nuclear Repulsion	2516.89996993	Eh
Dispersion correction	-0.033142127	Eh

Report data

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