oxpoconazole_CONF46_octanol

Title:	oxpoconazole_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212000
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_CONF46_octanol
Cl	-4.390964	1.228641	-2.618937
O	1.555110	1.410557	-0.665266
O	2.085964	-1.250344	2.443128
N	1.678198	-0.617918	0.301365
N	1.863527	-2.885579	0.888272
N	1.286244	-5.006928	0.954002
C	1.778854	0.842433	0.600243
C	1.100682	-0.829698	-1.053590
C	0.620642	0.599741	-1.327371
C	0.679632	1.271993	1.584226
C	3.168615	1.254749	1.045275
C	2.157672	-1.216507	-2.084092
C	-0.085524	-1.782646	-1.097934
C	0.474874	2.785920	1.667286
C	1.883832	-1.509906	1.275305
C	-0.985871	3.152808	1.962049
C	-1.898299	2.713061	0.850837
C	2.797777	-3.563504	0.143711
C	0.992354	-3.810441	1.371936
C	-1.867228	3.358850	-0.384177
C	-2.733164	1.607966	0.988796
C	2.415882	-4.868717	0.194472
C	-2.631896	2.915716	-1.451347
C	-3.503838	1.144378	-0.068938
C	-3.441862	1.802439	-1.285132
H	0.628230	0.841812	-2.389564
H	-0.398729	0.757951	-0.952448
H	0.903847	0.877064	2.573650
H	-0.252624	0.789852	1.279552
H	3.403110	0.874940	2.036262
H	3.236194	2.342472	1.085137
H	3.924615	0.896348	0.346521
H	1.721331	-1.182484	-3.083290
H	2.526693	-2.228868	-1.935995
H	3.008516	-0.534293	-2.066397
H	-0.623149	-1.622326	-2.034469
H	0.203952	-2.832013	-1.080978
H	-0.788033	-1.596736	-0.284358
H	1.109716	3.211817	2.447369
H	0.768552	3.271403	0.734412
H	-1.058286	4.234597	2.098229
H	-1.300262	2.697065	2.904240
H	3.649944	-3.078563	-0.300226
H	0.156577	-3.539729	1.998734
H	-1.230161	4.224532	-0.523448
H	-2.783316	1.086355	1.937223
H	2.902547	-5.713997	-0.266423
H	-2.592352	3.431586	-2.401544
H	-4.139584	0.278484	0.059767

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	1.734668
O2	C7	1.405112
O2	C9	1.403223
O3	C15	1.213277
N4	C7	1.494016
N4	C8	1.488045
N4	C15	1.336595
N5	C15	1.429225
N5	C18	1.373600
N5	C19	1.359501
N6	C22	1.368236
N6	C19	1.301008
C7	C10	1.536565
C7	C11	1.516408
C8	C9	1.532544
C8	C12	1.526035
C8	C13	1.522222
C9	H27	1.097595
C9	H26	1.089454
C10	C14	1.529967
C10	H29	1.092880
C10	H28	1.088669
C11	H31	1.090549
C11	H32	1.090066
C11	H30	1.086875
C12	H33	1.090847
C12	H35	1.090717
C12	H34	1.087651
C13	H36	1.091715
C13	H38	1.090865
C13	H37	1.088694
C14	C16	1.534688
C14	H39	1.092219
C14	H40	1.091877
C16	C17	1.503561
C16	H42	1.092825
C16	H41	1.092729
C17	C20	1.394012
C17	C21	1.391857
C18	C22	1.360883
C18	H43	1.076307
C19	H44	1.079205
C20	C23	1.385618
C20	H45	1.083816
C21	C24	1.388400
C21	H46	1.083562
C22	H47	1.078780
C23	C25	1.386744
C23	H48	1.081924
C24	C25	1.384201
C24	H49	1.081901

Solvation input


CPCM Dielectric	-0.02970679Eh
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	-1513.52022541	Eh
Nuclear Repulsion	2477.43942652	Eh
Electronic Energy	-3990.95965193	Eh
One Electron Energy	-6991.51107203	Eh
Two Electron Energy	3000.55142009	Eh
Potential Energy	-3021.67927693	Eh
Kinetic Energy	1508.15905152	Eh
Virial Ratio	2.00355478
Dispersion correction	-0.031316233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47889	-18.17921	0.29968
y	5.04041	-3.12573	1.91468
z	5.42257	-6.44942	-1.02684
μ [Debye]			5.57472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52022541	Eh
Final Single Point Energy	-1513.55154164
CPCM Dielectric	-0.02970679	Eh
Nuclear Repulsion	2477.43942652	Eh
Dispersion correction	-0.031316233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License