oxpoconazole_CONF83_octanol

Title:	oxpoconazole_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435721
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF83_octanol
Cl	-4.358964	2.447163	-2.919848
O	2.285091	1.329390	0.683936
O	2.624050	-2.627587	-1.258135
N	2.005119	-0.715993	-0.205131
N	1.515245	-2.823114	0.712705
N	-0.018360	-3.973595	1.794379
C	1.731840	0.084547	1.031719
C	2.437019	0.174666	-1.309817
C	2.069912	1.522147	-0.692017
C	0.223105	0.219808	1.284690
C	2.487990	-0.404396	2.254572
C	3.945316	0.106867	-1.541746
C	1.660351	-0.057755	-2.596139
C	-0.156586	1.373582	2.204520
C	2.105305	-2.042498	-0.331723
C	-1.674397	1.481545	2.385605
C	-2.389548	1.729240	1.086664
C	2.188836	-3.740877	1.481094
C	0.186712	-3.028568	0.924493
C	-3.119744	0.725484	0.457562
C	-2.288439	2.963954	0.448339
C	1.223940	-4.419853	2.157224
C	-3.729176	0.934754	-0.771801
C	-2.890061	3.194286	-0.778666
C	-3.605464	2.171251	-1.382011
H	2.711234	2.331101	-1.041158
H	1.029489	1.798768	-0.909914
H	-0.145879	-0.706577	1.726770
H	-0.296545	0.327998	0.329171
H	2.500570	0.385356	3.006075
H	3.523302	-0.646106	2.012648
H	2.022911	-1.272649	2.714863
H	4.499336	0.338089	-0.630806
H	4.229490	0.840244	-2.298058
H	4.263140	-0.870563	-1.896509
H	1.846490	0.771370	-3.281115
H	1.956810	-0.973171	-3.103553
H	0.585820	-0.097429	-2.411746
H	0.297649	1.241608	3.189729
H	0.223757	2.318900	1.811717
H	-1.884591	2.294934	3.084463
H	-2.055213	0.567949	2.848798
H	3.264029	-3.803160	1.494702
H	-0.573247	-2.481024	0.389444
H	-3.215782	-0.245654	0.928579
H	-1.731181	3.768640	0.913832
H	1.357659	-5.203475	2.886359
H	-4.290092	0.139043	-1.243540
H	-2.801180	4.160995	-1.256110

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	1.734599
O2	C9	1.405953
O2	C7	1.405942
O3	C15	1.212297
N4	C15	1.336293
N4	C7	1.498447
N4	C8	1.483288
N5	C18	1.373476
N5	C15	1.431210
N5	C19	1.360906
N6	C19	1.300705
N6	C22	1.368982
C7	C11	1.518617
C7	C10	1.535764
C8	C12	1.527530
C8	C13	1.520479
C8	C9	1.527138
C9	H27	1.098398
C9	H26	1.089771
C10	H28	1.090767
C10	H29	1.093050
C10	C14	1.523630
C11	H30	1.090240
C11	H32	1.087212
C11	H31	1.090331
C12	H34	1.091148
C12	H33	1.090969
C12	H35	1.087308
C13	H36	1.091461
C13	H37	1.087816
C13	H38	1.090959
C14	H39	1.092878
C14	C16	1.532383
C14	H40	1.092054
C16	H41	1.092788
C16	C17	1.503343
C16	H42	1.092807
C17	C21	1.393629
C17	C20	1.391575
C18	H43	1.077081
C18	C22	1.359847
C19	H44	1.078712
C20	C23	1.387997
C20	H45	1.083600
C21	H46	1.083854
C21	C24	1.385837
C22	H47	1.078695
C23	H48	1.081813
C23	C25	1.384408
C24	H49	1.081841
C24	C25	1.386516

Solvation input


CPCM Dielectric	-0.03000499Eh
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	-1513.52132908	Eh
Nuclear Repulsion	2442.86490054	Eh
Electronic Energy	-3956.38622962	Eh
One Electron Energy	-6922.31560993	Eh
Two Electron Energy	2965.92938031	Eh
Potential Energy	-3021.68362636	Eh
Kinetic Energy	1508.16229729	Eh
Virial Ratio	2.00355335
Dispersion correction	-0.029588435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.45961	-21.54311	0.91650
y	1.23358	0.81460	2.04819
z	12.33958	-11.53000	0.80958
μ [Debye]			6.06338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52132908	Eh
Final Single Point Energy	-1513.55091751
CPCM Dielectric	-0.03000499	Eh
Nuclear Repulsion	2442.86490054	Eh
Dispersion correction	-0.029588435	Eh

Report data

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