oxpoconazole_CONF368_octanol

Title:	oxpoconazole_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212034
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_CONF368_octanol
Cl	-6.987541	3.840101	0.350473
O	1.498959	0.968109	0.058531
O	1.298005	-3.033247	1.055450
N	2.199973	-1.176747	0.105470
N	3.253298	-3.265755	-0.065577
N	4.503585	-4.439245	-1.444423
C	1.026884	-0.304805	0.428482
C	3.371276	-0.344297	-0.282778
C	2.885155	0.990344	0.281408
C	-0.161096	-0.665525	-0.462711
C	0.683418	-0.309713	1.916998
C	4.684230	-0.733241	0.380038
C	3.528117	-0.228685	-1.796241
C	-1.470118	0.069181	-0.182626
C	2.167984	-2.477217	0.418352
C	-1.458413	1.579712	-0.432420
C	-2.827325	2.171507	-0.249366
C	4.039532	-4.074501	0.717863
C	3.562835	-3.544564	-1.360704
C	-3.767825	2.138636	-1.276562
C	-3.207600	2.728589	0.968552
C	4.817598	-4.770307	-0.153783
C	-5.046453	2.646525	-1.102664
C	-4.481476	3.242424	1.163937
C	-5.392846	3.196302	0.121783
H	3.129096	1.082630	1.347868
H	3.315903	1.845942	-0.238406
H	-0.360241	-1.732325	-0.350950
H	0.136224	-0.510742	-1.503990
H	0.059128	0.555943	2.141349
H	1.576348	-0.240837	2.539845
H	0.136671	-1.199617	2.215200
H	4.557694	-0.954613	1.440477
H	5.370448	0.112599	0.304771
H	5.178395	-1.576906	-0.097963
H	3.869616	-1.155748	-2.251303
H	2.595853	0.064000	-2.279743
H	4.276764	0.530126	-2.028536
H	-2.228711	-0.380722	-0.829173
H	-1.804290	-0.130546	0.839260
H	-1.101073	1.774706	-1.447322
H	-0.759972	2.074702	0.243401
H	3.993570	-4.057813	1.793794
H	3.035182	-3.097744	-2.187827
H	-3.501954	1.713794	-2.237560
H	-2.497469	2.769424	1.786277
H	5.587087	-5.489556	0.079120
H	-5.760328	2.615191	-1.914982
H	-4.753815	3.674879	2.117473

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	1.734886
O2	C7	1.407135
O2	C9	1.404175
O3	C15	1.213230
N4	C7	1.496916
N4	C8	1.488509
N4	C15	1.337961
N5	C15	1.426144
N5	C18	1.373322
N5	C19	1.360478
N6	C22	1.368926
N6	C19	1.300951
C7	C10	1.528280
C7	C11	1.527636
C8	C9	1.528361
C8	C13	1.525954
C8	C12	1.521332
C9	H26	1.097889
C9	H27	1.089862
C10	C14	1.527016
C10	H29	1.093901
C10	H28	1.090968
C11	H31	1.090874
C11	H30	1.090611
C11	H32	1.086179
C12	H34	1.091790
C12	H33	1.090664
C12	H35	1.088327
C13	H38	1.090975
C13	H37	1.090209
C13	H36	1.087726
C14	C16	1.531090
C14	H39	1.093572
C14	H40	1.093532
C16	C17	1.502548
C16	H41	1.093499
C16	H42	1.090674
C17	C20	1.393109
C17	C21	1.392219
C18	C22	1.359889
C18	H43	1.077042
C19	H44	1.078053
C20	C23	1.386752
C20	H45	1.083834
C21	C24	1.387430
C21	H46	1.083802
C22	H47	1.078738
C23	C25	1.386187
C23	H48	1.081878
C24	C25	1.385210
C24	H49	1.081858

Solvation input


CPCM Dielectric	-0.03116222Eh
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	-1513.52123826	Eh
Nuclear Repulsion	2321.65039501	Eh
Electronic Energy	-3835.17163327	Eh
One Electron Energy	-6680.08699982	Eh
Two Electron Energy	2844.91536655	Eh
Potential Energy	-3021.67087493	Eh
Kinetic Energy	1508.14963667	Eh
Virial Ratio	2.00356172
Dispersion correction	-0.027902434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.26063	-30.68404	1.57659
y	-6.41339	7.99128	1.57789
z	-0.90231	1.25354	0.35122
μ [Debye]			5.73948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52123826	Eh
Final Single Point Energy	-1513.54914069
CPCM Dielectric	-0.03116222	Eh
Nuclear Repulsion	2321.65039501	Eh
Dispersion correction	-0.027902434	Eh

Report data

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