oxpoconazole_CONF63_octanol

Title:	oxpoconazole_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211983
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_CONF63_octanol
Cl	-3.380267	2.964918	-3.385606
O	1.668638	1.255476	0.434183
O	2.245714	-2.850827	-1.118444
N	1.597814	-0.908250	-0.147240
N	1.761681	-2.896800	1.099224
N	2.366637	-4.162409	2.793627
C	1.376279	0.008795	1.014164
C	1.606870	-0.136507	-1.415496
C	1.180785	1.233152	-0.883630
C	-0.090283	-0.045827	1.465661
C	2.345778	-0.172737	2.166918
C	3.011240	-0.044442	-2.008334
C	0.598550	-0.650195	-2.432166
C	-0.522568	1.127356	2.343698
C	1.890878	-2.210499	-0.151549
C	-2.034399	1.378793	2.266430
C	-2.450433	1.793220	0.882342
C	0.601081	-3.311523	1.705655
C	2.791158	-3.460954	1.782781
C	-2.119377	3.056921	0.396178
C	-3.093775	0.909805	0.020505
C	1.001812	-4.085240	2.751583
C	-2.405747	3.427759	-0.908028
C	-3.385469	1.259323	-1.291063
C	-3.032616	2.518094	-1.745992
H	1.631493	2.053572	-1.441635
H	0.091035	1.363719	-0.917250
H	-0.261731	-0.974947	2.008369
H	-0.724500	-0.102591	0.577898
H	2.084751	-1.011954	2.806788
H	2.315135	0.720643	2.792012
H	3.371318	-0.293997	1.817748
H	3.714428	0.389529	-1.296066
H	2.991834	0.599252	-2.889077
H	3.392580	-1.014225	-2.318948
H	-0.379269	-0.809709	-1.975880
H	0.474456	0.093501	-3.221148
H	0.914599	-1.577661	-2.903894
H	-0.246352	0.941896	3.384326
H	-0.006944	2.042668	2.046430
H	-2.297918	2.158917	2.984539
H	-2.578799	0.480021	2.566725
H	-0.375594	-3.064348	1.326105
H	3.820779	-3.299506	1.502278
H	-1.621640	3.770234	1.042860
H	-3.368205	-0.078489	0.370006
H	0.377380	-4.595919	3.467939
H	-2.138509	4.413490	-1.264890
H	-3.878200	0.552584	-1.945296

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	1.734603
O2	C7	1.405726
O2	C9	1.405393
O3	C15	1.212771
N4	C7	1.496298
N4	C8	1.484635
N4	C15	1.334825
N5	C15	1.432527
N5	C18	1.373589
N5	C19	1.358434
N6	C22	1.367651
N6	C19	1.301563
C7	C10	1.535460
C7	C11	1.517143
C8	C9	1.529835
C8	C12	1.527150
C8	C13	1.521250
C9	H27	1.098059
C9	H26	1.089769
C10	C14	1.527802
C10	H29	1.092509
C10	H28	1.089583
C11	H31	1.090784
C11	H32	1.090117
C11	H30	1.087131
C12	H34	1.091067
C12	H33	1.090931
C12	H35	1.087373
C13	H37	1.091318
C13	H36	1.090767
C13	H38	1.087478
C14	C16	1.534544
C14	H39	1.092519
C14	H40	1.091802
C16	C17	1.503507
C16	H42	1.092858
C16	H41	1.092573
C17	C20	1.393877
C17	C21	1.391788
C18	C22	1.361319
C18	H43	1.076591
C19	H44	1.079290
C20	C23	1.385815
C20	H45	1.083861
C21	C24	1.388330
C21	H46	1.083599
C22	H47	1.078830
C23	C25	1.386593
C23	H48	1.081865
C24	C25	1.384186
C24	H49	1.081797

Solvation input


CPCM Dielectric	-0.03087718Eh
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	-1513.52031650	Eh
Nuclear Repulsion	2473.45279645	Eh
Electronic Energy	-3986.97311295	Eh
One Electron Energy	-6983.18068768	Eh
Two Electron Energy	2996.20757473	Eh
Potential Energy	-3021.68084028	Eh
Kinetic Energy	1508.16052379	Eh
Virial Ratio	2.00355386
Dispersion correction	-0.031227719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62028	-12.72349	-1.10321
y	-1.57462	3.59217	2.01755
z	12.45074	-12.04435	0.40639
μ [Debye]			5.93538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5203165	Eh
Final Single Point Energy	-1513.55154421
CPCM Dielectric	-0.03087718	Eh
Nuclear Repulsion	2473.45279645	Eh
Dispersion correction	-0.031227719	Eh

Report data

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