oxpoconazole_CONF314_octanol

Title:	oxpoconazole_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212068
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_CONF314_octanol
Cl	-6.454017	3.714167	1.279719
O	2.143975	0.972313	0.846586
O	4.370021	-2.460352	-0.878054
N	2.934848	-0.821419	-0.255346
N	2.243991	-3.069937	-0.357454
N	1.293448	-4.920249	0.359314
C	1.714009	-0.302350	0.436048
C	3.911413	0.273014	-0.473493
C	3.021559	1.466960	-0.134274
C	0.538203	-0.184196	-0.541923
C	1.347540	-1.062748	1.700011
C	5.075019	0.189640	0.512395
C	4.400248	0.365384	-1.911400
C	-0.654032	0.583018	0.017279
C	3.275775	-2.086416	-0.513864
C	-1.779370	0.689516	-1.013810
C	-2.962862	1.439475	-0.473542
C	1.259778	-3.377458	-1.265995
C	2.235139	-4.050636	0.583320
C	-4.000939	0.772131	0.171117
C	-3.028555	2.827965	-0.559485
C	0.681674	-4.516191	-0.795719
C	-5.076359	1.460635	0.712889
C	-4.094516	3.535442	-0.024366
C	-5.113002	2.841810	0.609807
H	3.584514	2.301814	0.282898
H	2.481362	1.830588	-1.017577
H	0.209047	-1.185530	-0.821048
H	0.876107	0.291934	-1.467382
H	0.773299	-1.963657	1.498003
H	0.726986	-0.426214	2.330776
H	2.234439	-1.327153	2.275957
H	5.672968	-0.706823	0.363037
H	4.723895	0.200066	1.545370
H	5.732232	1.049935	0.376186
H	3.574492	0.280916	-2.619374
H	4.867697	1.339656	-2.066068
H	5.140477	-0.394070	-2.152030
H	-1.042206	0.086634	0.910771
H	-0.351395	1.587051	0.324308
H	-2.086622	-0.313698	-1.320942
H	-1.402907	1.189069	-1.910451
H	1.085305	-2.795411	-2.155101
H	2.925952	-4.055753	1.412446
H	-3.977478	-0.308193	0.252547
H	-2.235985	3.374244	-1.057367
H	-0.136232	-5.067867	-1.232038
H	-5.875046	0.922907	1.206069
H	-4.128650	4.613688	-0.105286

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	1.734390
O2	C7	1.406477
O2	C9	1.406028
O3	C15	1.212368
N4	C7	1.495963
N4	C8	1.482920
N4	C15	1.335395
N5	C15	1.434000
N5	C18	1.374297
N5	C19	1.359009
N6	C22	1.368076
N6	C19	1.301225
C7	C10	1.533919
C7	C11	1.519904
C8	C12	1.527385
C8	C9	1.527225
C8	C13	1.521535
C9	H27	1.097389
C9	H26	1.089923
C10	C14	1.524057
C10	H29	1.094236
C10	H28	1.090378
C11	H32	1.090052
C11	H31	1.090013
C11	H30	1.087289
C12	H35	1.091141
C12	H34	1.091070
C12	H33	1.087886
C13	H37	1.091621
C13	H36	1.090979
C13	H38	1.087480
C14	C16	1.529991
C14	H39	1.093345
C14	H40	1.092675
C16	C17	1.501660
C16	H42	1.093272
C16	H41	1.093239
C17	C21	1.392697
C17	C20	1.392314
C18	C22	1.360910
C18	H43	1.076907
C19	H44	1.079212
C20	C23	1.387113
C20	H45	1.083643
C21	C24	1.386776
C21	H46	1.083732
C22	H47	1.078745
C23	C25	1.385501
C23	H48	1.081794
C24	C25	1.385862
C24	H49	1.081817

Solvation input


CPCM Dielectric	-0.03317350Eh
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	-1513.52298411	Eh
Nuclear Repulsion	2333.89391310	Eh
Electronic Energy	-3847.41689720	Eh
One Electron Energy	-6704.15335096	Eh
Two Electron Energy	2856.73645376	Eh
Potential Energy	-3021.67925110	Eh
Kinetic Energy	1508.15626699	Eh
Virial Ratio	2.00355846
Dispersion correction	-0.027530309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.80185	-30.31747	0.48438
y	-4.29218	6.34159	2.04941
z	-6.57788	5.67546	-0.90242
μ [Debye]			5.82347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52298411	Eh
Final Single Point Energy	-1513.55051442
CPCM Dielectric	-0.0331735	Eh
Nuclear Repulsion	2333.8939131	Eh
Dispersion correction	-0.027530309	Eh

Report data

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