oxpoconazole_CONF332_octanol

Title:	oxpoconazole_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212057
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_CONF332_octanol
Cl	-6.173460	0.915705	1.236045
O	2.694173	1.508504	0.487260
O	0.132001	-1.731650	0.430663
N	2.079757	-0.622999	0.074673
N	1.797817	-2.844082	-0.634616
N	2.324558	-4.965027	-0.886380
C	1.565470	0.677729	0.598450
C	3.547286	-0.551510	-0.142195
C	3.831465	0.707448	0.678605
C	0.465095	1.245330	-0.298303
C	1.138089	0.572173	2.060963
C	4.336513	-1.722772	0.424659
C	3.907251	-0.299622	-1.603830
C	0.182781	2.727199	-0.074130
C	1.267229	-1.681770	0.006317
C	-1.024402	3.215751	-0.882556
C	-2.326197	2.652614	-0.385489
C	2.028068	-3.028758	-1.976132
C	1.967514	-4.050590	-0.032479
C	-2.944128	1.573806	-1.011080
C	-2.929835	3.182728	0.753516
C	2.353971	-4.343853	-2.104918
C	-4.124414	1.031873	-0.520815
C	-4.108877	2.658183	1.258336
C	-4.697218	1.580415	0.614110
H	3.986848	0.462960	1.737304
H	4.710316	1.245525	0.324271
H	-0.444320	0.666294	-0.134148
H	0.751897	1.093721	-1.343571
H	1.904268	0.094900	2.673441
H	0.218504	0.005038	2.176202
H	0.967361	1.569960	2.465422
H	4.328189	-2.598754	-0.221377
H	3.983857	-2.010980	1.415509
H	5.380470	-1.419711	0.525543
H	3.361447	0.550257	-2.014731
H	4.973573	-0.083345	-1.684959
H	3.712886	-1.167526	-2.229955
H	0.002712	2.935523	0.984004
H	1.053034	3.318658	-0.363188
H	-0.885985	2.963016	-1.936951
H	-1.059146	4.306276	-0.828011
H	1.895239	-2.246837	-2.703657
H	1.840556	-4.182855	1.030922
H	-2.503175	1.142728	-1.902008
H	-2.476299	4.027382	1.259197
H	2.600929	-4.874965	-3.010774
H	-4.587552	0.192676	-1.022288
H	-4.563197	3.087710	2.141260

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	1.734339
O2	C7	1.405888
O2	C9	1.404185
O3	C15	1.212972
N4	C7	1.493562
N4	C8	1.485188
N4	C15	1.336365
N5	C15	1.429436
N5	C18	1.373603
N5	C19	1.359054
N6	C22	1.368049
N6	C19	1.301085
C7	C10	1.528778
C7	C11	1.527331
C8	C9	1.529525
C8	C13	1.526237
C8	C12	1.521860
C9	H26	1.097616
C9	H27	1.089706
C10	C14	1.525087
C10	H29	1.094452
C10	H28	1.090534
C11	H30	1.090848
C11	H32	1.090098
C11	H31	1.086535
C12	H35	1.091728
C12	H34	1.090511
C12	H33	1.088474
C13	H37	1.091055
C13	H36	1.090429
C13	H38	1.087689
C14	C16	1.532817
C14	H39	1.093376
C14	H40	1.091201
C16	C17	1.502953
C16	H41	1.093061
C16	H42	1.092441
C17	C21	1.393819
C17	C20	1.391772
C18	C22	1.360983
C18	H43	1.076260
C19	H44	1.079089
C20	C23	1.388210
C20	H45	1.083522
C21	C24	1.385688
C21	H46	1.083904
C22	H47	1.078723
C23	C25	1.384578
C23	H48	1.081769
C24	C25	1.386635
C24	H49	1.081876

Solvation input


CPCM Dielectric	-0.03264837Eh
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	-1513.52201419	Eh
Nuclear Repulsion	2384.25220360	Eh
Electronic Energy	-3897.77421779	Eh
One Electron Energy	-6805.74699180	Eh
Two Electron Energy	2907.97277401	Eh
Potential Energy	-3021.67949212	Eh
Kinetic Energy	1508.15747794	Eh
Virial Ratio	2.00355701
Dispersion correction	-0.028253426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.95349	-33.39214	2.56135
y	7.60354	-5.29236	2.31117
z	-4.37959	3.98779	-0.39180
μ [Debye]			8.82540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52201419	Eh
Final Single Point Energy	-1513.55026761
CPCM Dielectric	-0.03264837	Eh
Nuclear Repulsion	2384.2522036	Eh
Dispersion correction	-0.028253426	Eh

Report data

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