oxpoconazole_CONF34_octanol

Title:	oxpoconazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212053
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_CONF34_octanol
Cl	-5.353739	-0.870191	0.044190
O	3.110182	1.575667	0.624750
O	2.288183	-1.983413	-1.876750
N	2.584388	-0.436467	-0.243507
N	0.610850	-1.708089	-0.374297
N	-0.912172	-2.673515	0.887479
C	2.059232	0.641033	0.659049
C	4.001260	-0.172472	-0.590661
C	4.315269	0.865571	0.481879
C	0.819675	1.319221	0.083948
C	1.853501	0.157520	2.093836
C	4.890187	-1.395534	-0.429343
C	4.147408	0.448635	-1.978788
C	0.366770	2.551973	0.857961
C	1.897494	-1.378676	-0.901086
C	-0.892624	3.172519	0.243978
C	-2.043143	2.205865	0.182975
C	-0.563268	-1.677253	-1.089241
C	0.342125	-2.340614	0.800617
C	-2.490945	1.689629	-1.028703
C	-2.654562	1.757030	1.352222
C	-1.490643	-2.253312	-0.279790
C	-3.513157	0.752861	-1.083691
C	-3.673309	0.818503	1.319908
C	-4.092884	0.321693	0.095899
H	4.623689	0.390876	1.422771
H	5.101590	1.556866	0.178494
H	-0.004545	0.607301	0.068914
H	1.020440	1.592098	-0.957197
H	1.878512	1.010517	2.772003
H	2.632114	-0.537410	2.408691
H	0.891287	-0.330683	2.231241
H	4.702824	-1.902841	0.518296
H	5.934993	-1.079029	-0.432606
H	4.765709	-2.114600	-1.236126
H	5.192907	0.708004	-2.153285
H	3.842669	-0.235879	-2.767125
H	3.559384	1.362798	-2.072304
H	0.159458	2.289874	1.898789
H	1.153448	3.308644	0.877587
H	-0.666462	3.537386	-0.760984
H	-1.172699	4.048204	0.835180
H	-0.632410	-1.227376	-2.065036
H	1.109015	-2.553634	1.528526
H	-2.032906	2.017238	-1.954386
H	-2.331648	2.141049	2.313012
H	-2.544127	-2.381017	-0.471079
H	-3.842584	0.361461	-2.036869
H	-4.132513	0.480741	2.239324

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	1.735804
O2	C7	1.406845
O2	C9	1.406017
O3	C15	1.212545
N4	C7	1.500467
N4	C8	1.482476
N4	C15	1.338653
N5	C15	1.428801
N5	C18	1.375009
N5	C19	1.361148
N6	C22	1.368838
N6	C19	1.300626
C7	C11	1.527980
C7	C10	1.525510
C8	C13	1.527753
C8	C9	1.525279
C8	C12	1.520558
C9	H26	1.098060
C9	H27	1.090061
C10	C14	1.524433
C10	H29	1.094875
C10	H28	1.089217
C11	H31	1.090092
C11	H30	1.090018
C11	H32	1.087694
C12	H34	1.091699
C12	H33	1.091093
C12	H35	1.087865
C13	H36	1.091233
C13	H38	1.090968
C13	H37	1.087612
C14	C16	1.532360
C14	H39	1.093159
C14	H40	1.091695
C16	C17	1.503940
C16	H42	1.093063
C16	H41	1.092806
C17	C21	1.393709
C17	C20	1.391111
C18	C22	1.359073
C18	H43	1.076729
C19	H44	1.078587
C20	C23	1.387615
C20	H45	1.083520
C21	C24	1.385541
C21	H46	1.083910
C22	H47	1.078299
C23	C25	1.383265
C23	H48	1.081788
C24	C25	1.386024
C24	H49	1.081794

Solvation input


CPCM Dielectric	-0.03095548Eh
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	-1513.52048874	Eh
Nuclear Repulsion	2498.64961696	Eh
Electronic Energy	-4012.17010570	Eh
One Electron Energy	-7034.55988770	Eh
Two Electron Energy	3022.38978199	Eh
Potential Energy	-3021.68065661	Eh
Kinetic Energy	1508.16016787	Eh
Virial Ratio	2.00355421
Dispersion correction	-0.032004220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83546	-32.61033	2.22512
y	13.48551	-11.16544	2.32007
z	2.32510	-1.79006	0.53504
μ [Debye]			8.28336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52048874	Eh
Final Single Point Energy	-1513.55249296
CPCM Dielectric	-0.03095548	Eh
Nuclear Repulsion	2498.64961696	Eh
Dispersion correction	-0.032004220	Eh

Report data

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