oxpoconazole_CONF23_octanol

Title:	oxpoconazole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212122
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_CONF23_octanol
Cl	-4.234328	1.286390	-2.812573
O	1.600513	1.381539	-0.576761
O	1.968778	-1.340058	2.506304
N	1.628710	-0.655937	0.368149
N	1.776992	-2.935739	0.902619
N	2.552663	-4.878829	0.221273
C	1.754413	0.796165	0.690962
C	1.059023	-0.836003	-0.995164
C	0.650201	0.616186	-1.270426
C	0.625518	1.241711	1.634681
C	3.132375	1.171257	1.200312
C	2.107225	-1.273705	-2.012775
C	-0.172065	-1.729777	-1.050566
C	0.441993	2.759173	1.711218
C	1.794013	-1.569674	1.327957
C	-1.024667	3.154849	1.929913
C	-1.888996	2.731273	0.774823
C	0.885555	-3.884050	1.341226
C	2.772201	-3.596723	0.252154
C	-1.796851	3.383691	-0.453694
C	-2.738798	1.632773	0.868224
C	1.371061	-5.069840	0.885069
C	-2.516272	2.952665	-1.556923
C	-3.464368	1.181348	-0.225921
C	-3.341772	1.845244	-1.434304
H	0.694317	0.866426	-2.329677
H	-0.369644	0.815240	-0.918415
H	0.809987	0.841097	2.630252
H	-0.302635	0.773767	1.297518
H	3.228983	2.257195	1.230120
H	3.912304	0.782179	0.545328
H	3.305682	0.799004	2.206851
H	2.990275	-0.634450	-1.982743
H	1.685957	-1.216105	-3.017355
H	2.425154	-2.303590	-1.863824
H	0.064515	-2.791845	-1.022034
H	-0.871563	-1.505995	-0.243687
H	-0.692715	-1.547727	-1.992739
H	1.043408	3.173007	2.523406
H	0.792093	3.240234	0.795697
H	-1.081665	4.238231	2.059813
H	-1.396517	2.708535	2.855539
H	-0.001486	-3.630343	1.897368
H	3.637764	-3.088413	-0.143154
H	-1.147633	4.245082	-0.559638
H	-2.836416	1.106594	1.810472
H	0.933627	-6.049304	0.999930
H	-2.429885	3.473763	-2.501128
H	-4.112020	0.319974	-0.131138

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	1.734531
O2	C7	1.404802
O2	C9	1.403577
O3	C15	1.213164
N4	C7	1.492853
N4	C8	1.488486
N4	C15	1.335467
N5	C15	1.430851
N5	C18	1.373437
N5	C19	1.360311
N6	C22	1.368683
N6	C19	1.301133
C7	C10	1.537375
C7	C11	1.516216
C8	C9	1.533544
C8	C12	1.525071
C8	C13	1.522327
C9	H27	1.097095
C9	H26	1.089302
C10	C14	1.530435
C10	H29	1.092757
C10	H28	1.088890
C11	H30	1.090634
C11	H31	1.090264
C11	H32	1.087073
C12	H34	1.090855
C12	H33	1.090562
C12	H35	1.088085
C13	H38	1.091746
C13	H37	1.091068
C13	H36	1.088473
C14	C16	1.534757
C14	H39	1.092066
C14	H40	1.091865
C16	C17	1.503567
C16	H42	1.092818
C16	H41	1.092630
C17	C20	1.394057
C17	C21	1.391973
C18	C22	1.360108
C18	H43	1.077266
C19	H44	1.078817
C20	C23	1.385808
C20	H45	1.083837
C21	C24	1.388305
C21	H46	1.083617
C22	H47	1.078838
C23	C25	1.386675
C23	H48	1.081910
C24	C25	1.384188
C24	H49	1.081851

Solvation input


CPCM Dielectric	-0.02965277Eh
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	-1513.51998800	Eh
Nuclear Repulsion	2479.84238599	Eh
Electronic Energy	-3993.36237399	Eh
One Electron Energy	-6996.26600094	Eh
Two Electron Energy	3002.90362696	Eh
Potential Energy	-3021.67991897	Eh
Kinetic Energy	1508.15993097	Eh
Virial Ratio	2.00355404
Dispersion correction	-0.031541467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.61442	-16.42064	-0.80622
y	4.63455	-2.78705	1.84750
z	7.72117	-8.13315	-0.41198
μ [Debye]			5.22954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.519988	Eh
Final Single Point Energy	-1513.55152947
CPCM Dielectric	-0.02965277	Eh
Nuclear Repulsion	2479.84238599	Eh
Dispersion correction	-0.031541467	Eh

Report data

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