oxpoconazole_CONF353_octanol

Title:	oxpoconazole_CONF353_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212044
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_CONF353_octanol
Cl	-5.598853	2.645690	-2.497688
O	2.965784	1.361586	0.753814
O	2.484394	-2.630967	-1.193982
N	2.375692	-0.653435	-0.088984
N	1.551791	-2.640239	0.875234
N	1.251929	-4.205321	2.392700
C	2.393888	0.143033	1.174032
C	2.938707	0.126222	-1.215590
C	2.808812	1.528505	-0.632968
C	1.007971	0.391282	1.778725
C	3.334489	-0.437588	2.221217
C	4.407414	-0.216083	-1.459126
C	2.120757	0.016013	-2.494446
C	-0.074877	0.880083	0.827202
C	2.185871	-1.971267	-0.222681
C	-1.440807	0.952419	1.514554
C	-2.514508	1.375807	0.553706
C	0.205668	-2.661138	1.152121
C	2.125429	-3.613324	1.632026
C	-2.746966	2.723187	0.288682
C	-3.261247	0.431467	-0.145345
C	0.047891	-3.627007	2.096434
C	-3.691222	3.122925	-0.644976
C	-4.211100	0.809964	-1.082815
C	-4.416376	2.158175	-1.326387
H	3.591353	2.195715	-0.996193
H	1.842362	1.978166	-0.885151
H	1.150391	1.127943	2.574938
H	0.667546	-0.513314	2.284552
H	3.521848	0.313463	2.989291
H	4.292234	-0.717917	1.782034
H	2.914478	-1.305609	2.723250
H	4.539563	-1.253778	-1.758655
H	5.016485	-0.034655	-0.572166
H	4.799618	0.410718	-2.261274
H	1.052925	0.117357	-2.296193
H	2.407907	0.826741	-3.166429
H	2.286138	-0.919818	-3.022978
H	0.171242	1.871764	0.441342
H	-0.152040	0.222173	-0.043918
H	-1.388590	1.652126	2.352654
H	-1.688036	-0.023573	1.941711
H	-0.500775	-2.023711	0.648375
H	3.183712	-3.821255	1.590908
H	-2.184437	3.482183	0.819688
H	-3.106540	-0.624759	0.041716
H	-0.868395	-3.936028	2.574526
H	-3.857536	4.174758	-0.835288
H	-4.781569	0.059342	-1.613449

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	1.734321
O2	C7	1.410149
O2	C9	1.405584
O3	C15	1.211506
N4	C7	1.493286
N4	C8	1.481247
N4	C15	1.338129
N5	C15	1.433527
N5	C18	1.374464
N5	C19	1.359665
N6	C22	1.368184
N6	C19	1.300803
C7	C10	1.532334
C7	C11	1.522645
C8	C12	1.527607
C8	C9	1.524047
C8	C13	1.522058
C9	H27	1.095362
C9	H26	1.090629
C10	C14	1.522131
C10	H28	1.094033
C10	H29	1.090891
C11	H30	1.090467
C11	H31	1.090294
C11	H32	1.087155
C12	H34	1.091138
C12	H35	1.090938
C12	H33	1.088114
C13	H37	1.091465
C13	H36	1.090798
C13	H38	1.087417
C14	C16	1.530833
C14	H40	1.094372
C14	H39	1.092197
C16	C17	1.501772
C16	H42	1.093684
C16	H41	1.093036
C17	C20	1.392734
C17	C21	1.392146
C18	C22	1.359972
C18	H43	1.076631
C19	H44	1.079300
C20	C23	1.386769
C20	H45	1.083735
C21	C24	1.387202
C21	H46	1.083762
C22	H47	1.078724
C23	C25	1.385970
C23	H48	1.081772
C24	C25	1.385330
C24	H49	1.081869

Solvation input


CPCM Dielectric	-0.03128637Eh
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	-1513.51963844	Eh
Nuclear Repulsion	2406.04679321	Eh
Electronic Energy	-3919.56643165	Eh
One Electron Energy	-6848.28002972	Eh
Two Electron Energy	2928.71359807	Eh
Potential Energy	-3021.68196072	Eh
Kinetic Energy	1508.16232228	Eh
Virial Ratio	2.00355221
Dispersion correction	-0.029539473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.17649	-28.46839	0.70810
y	-0.39913	2.60388	2.20474
z	8.20120	-8.00156	0.19964
μ [Debye]			5.90778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51963844	Eh
Final Single Point Energy	-1513.54917791
CPCM Dielectric	-0.03128637	Eh
Nuclear Repulsion	2406.04679321	Eh
Dispersion correction	-0.029539473	Eh

Report data

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