oxpoconazole_CONF305_octanol

Title:	oxpoconazole_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212072
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_CONF305_octanol
Cl	-6.011800	1.658130	-1.673873
O	2.352938	1.678759	0.033945
O	2.422465	-1.703275	2.396478
N	2.155263	-0.519026	0.476894
N	1.736460	-2.829272	0.554710
N	1.804286	-4.950077	-0.027062
C	2.393935	0.801498	1.130844
C	2.257842	-0.395905	-1.003852
C	2.890182	0.997114	-1.070115
C	1.287150	1.177848	2.116047
C	3.765254	0.884577	1.801526
C	3.182271	-1.415202	-1.654448
C	0.903726	-0.368963	-1.705394
C	-0.146451	1.133986	1.588789
C	2.140248	-1.632983	1.218872
C	-0.608514	2.414166	0.885123
C	-1.962544	2.258883	0.251681
C	0.497618	-3.129823	0.041387
C	2.472504	-3.972095	0.509834
C	-3.103241	2.053125	1.026678
C	-2.110283	2.281348	-1.132093
C	0.566345	-4.441308	-0.313036
C	-4.348044	1.868122	0.445845
C	-3.347773	2.100331	-1.734277
C	-4.459218	1.890836	-0.936251
H	3.985140	0.938234	-1.020852
H	2.623257	1.530647	-1.982379
H	1.516835	2.179512	2.492860
H	1.375640	0.517417	2.978759
H	3.814265	0.297090	2.713967
H	3.964830	1.924617	2.063457
H	4.566083	0.544370	1.143661
H	3.456439	-1.051240	-2.646454
H	2.714629	-2.387667	-1.798510
H	4.105919	-1.547494	-1.089773
H	0.397702	-1.330391	-1.672635
H	0.238075	0.383213	-1.282108
H	1.049775	-0.124796	-2.758647
H	-0.281428	0.275170	0.925743
H	-0.811220	0.947388	2.435618
H	0.112366	2.708307	0.123263
H	-0.631614	3.226665	1.617732
H	-0.315036	-2.424353	0.026235
H	3.491889	-4.010334	0.861561
H	-3.028403	2.038757	2.107676
H	-1.245426	2.451735	-1.762297
H	-0.214175	-5.045991	-0.747430
H	-5.220051	1.709784	1.066256
H	-3.436981	2.124368	-2.812120

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	1.734575
O2	C7	1.405153
O2	C9	1.404357
O3	C15	1.212989
N4	C7	1.492782
N4	C8	1.489392
N4	C15	1.338528
N5	C15	1.426627
N5	C18	1.374249
N5	C19	1.360081
N6	C22	1.368622
N6	C19	1.300470
C7	C10	1.528803
C7	C11	1.528801
C8	C9	1.531257
C8	C13	1.525292
C8	C12	1.522107
C9	H26	1.097646
C9	H27	1.090015
C10	C14	1.528115
C10	H28	1.094566
C10	H29	1.090079
C11	H31	1.090927
C11	H32	1.090804
C11	H30	1.086320
C12	H33	1.091656
C12	H35	1.090635
C12	H34	1.088637
C13	H38	1.091004
C13	H37	1.089968
C13	H36	1.086958
C14	C16	1.532158
C14	H39	1.093350
C14	H40	1.092637
C16	C17	1.502917
C16	H42	1.094260
C16	H41	1.089320
C17	C20	1.394326
C17	C21	1.391820
C18	C22	1.360269
C18	H43	1.076255
C19	H44	1.079037
C20	C23	1.386047
C20	H45	1.083681
C21	C24	1.388083
C21	H46	1.083590
C22	H47	1.078680
C23	C25	1.386746
C23	H48	1.081840
C24	C25	1.384212
C24	H49	1.081795

Solvation input


CPCM Dielectric	-0.03047450Eh
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	-1513.51928570	Eh
Nuclear Repulsion	2421.06659227	Eh
Electronic Energy	-3934.58587797	Eh
One Electron Energy	-6878.66192368	Eh
Two Electron Energy	2944.07604571	Eh
Potential Energy	-3021.67367869	Eh
Kinetic Energy	1508.15439299	Eh
Virial Ratio	2.00355726
Dispersion correction	-0.030065270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45149	-28.37546	1.07603
y	3.11139	-1.09473	2.01666
z	2.49409	-3.43828	-0.94419
μ [Debye]			6.28614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5192857	Eh
Final Single Point Energy	-1513.54935097
CPCM Dielectric	-0.0304745	Eh
Nuclear Repulsion	2421.06659227	Eh
Dispersion correction	-0.030065270	Eh

Report data

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