oxpoconazole_CONF307_octanol

Title:	oxpoconazole_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212071
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_CONF307_octanol
Cl	-6.173875	0.852730	0.612865
O	2.771525	1.373988	0.867154
O	0.013094	-1.645308	0.278998
N	2.048250	-0.648557	0.178881
N	1.755776	-2.878626	-0.496378
N	1.979578	-4.606057	-1.839174
C	1.584640	0.622728	0.811563
C	3.440879	-0.503086	-0.318672
C	3.547406	1.021785	-0.248730
C	0.533843	1.319015	-0.066878
C	1.115441	0.414079	2.241011
C	4.457285	-1.135325	0.626815
C	3.663834	-0.963826	-1.751837
C	0.276700	2.772231	0.313767
C	1.197831	-1.664928	0.019754
C	-0.836801	3.404930	-0.529235
C	-2.184420	2.789632	-0.275627
C	2.471261	-3.820222	0.201489
C	1.466199	-3.416967	-1.709168
C	-2.716841	1.823193	-1.124395
C	-2.920259	3.145336	0.853277
C	2.600805	-4.873949	-0.650817
C	-3.939517	1.221717	-0.860668
C	-4.144425	2.558953	1.133995
C	-4.644054	1.595807	0.271120
H	4.571997	1.358420	-0.091065
H	3.174960	1.487865	-1.170330
H	-0.394243	0.751954	-0.005471
H	0.846475	1.277676	-1.115399
H	1.016371	1.375377	2.745186
H	1.835458	-0.182204	2.802280
H	0.148269	-0.080400	2.281700
H	5.466717	-0.877557	0.302531
H	4.393776	-2.221439	0.630124
H	4.334702	-0.781260	1.650830
H	3.804100	-2.039371	-1.841003
H	2.850884	-0.656731	-2.410818
H	4.578116	-0.498357	-2.125420
H	0.006200	2.855214	1.370168
H	1.185000	3.362969	0.179715
H	-0.582938	3.321823	-1.589303
H	-0.877664	4.473240	-0.304054
H	2.780451	-3.676649	1.222723
H	0.900268	-2.878596	-2.453761
H	-2.172601	1.526905	-2.013116
H	-2.536503	3.899102	1.530961
H	3.102749	-5.810752	-0.465889
H	-4.332713	0.471308	-1.533251
H	-4.700197	2.853248	2.014195

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	1.734735
O2	C7	1.405766
O2	C9	1.404007
O3	C15	1.212928
N4	C7	1.493783
N4	C8	1.485980
N4	C15	1.334745
N5	C15	1.432047
N5	C18	1.373150
N5	C19	1.358133
N6	C22	1.367436
N6	C19	1.301689
C7	C10	1.536440
C7	C11	1.518882
C8	C9	1.530187
C8	C12	1.525370
C8	C13	1.521825
C9	H27	1.097858
C9	H26	1.089939
C10	C14	1.524090
C10	H29	1.094917
C10	H28	1.089345
C11	H31	1.090413
C11	H30	1.090001
C11	H32	1.087008
C12	H33	1.091127
C12	H35	1.090411
C12	H34	1.087974
C13	H38	1.091850
C13	H37	1.090620
C13	H36	1.088312
C14	C16	1.533247
C14	H39	1.093636
C14	H40	1.091765
C16	C17	1.502992
C16	H41	1.093205
C16	H42	1.092549
C17	C21	1.393703
C17	C20	1.392079
C18	C22	1.361451
C18	H43	1.076629
C19	H44	1.079139
C20	C23	1.387898
C20	H45	1.083425
C21	C24	1.386084
C21	H46	1.083830
C22	H47	1.078771
C23	C25	1.384652
C23	H48	1.081705
C24	C25	1.386302
C24	H49	1.081778

Solvation input


CPCM Dielectric	-0.03340659Eh
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	-1513.52226540	Eh
Nuclear Repulsion	2390.57301166	Eh
Electronic Energy	-3904.09527706	Eh
One Electron Energy	-6818.34147135	Eh
Two Electron Energy	2914.24619429	Eh
Potential Energy	-3021.67821869	Eh
Kinetic Energy	1508.15595328	Eh
Virial Ratio	2.00355819
Dispersion correction	-0.028501541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.17585	-33.48768	2.68817
y	7.70943	-5.47741	2.23203
z	-0.98814	1.12690	0.13876
μ [Debye]			8.88811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5222654	Eh
Final Single Point Energy	-1513.55076695
CPCM Dielectric	-0.03340659	Eh
Nuclear Repulsion	2390.57301166	Eh
Dispersion correction	-0.028501541	Eh

Report data

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