oxpoconazole_CONF294_octanol

Title:	oxpoconazole_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435769
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_CONF294_octanol
Cl	-6.196484	1.686423	-1.495168
O	2.420590	1.673355	0.068470
O	2.336885	-1.725412	2.406639
N	2.216843	-0.530935	0.478912
N	1.824316	-2.846882	0.505446
N	1.975153	-4.959255	-0.090201
C	2.390727	0.787055	1.158263
C	2.428875	-0.395046	-0.988716
C	3.044799	1.007251	-0.998640
C	1.213119	1.147191	2.061951
C	3.707814	0.877332	1.928914
C	3.414589	-1.394941	-1.576102
C	1.129997	-0.382843	-1.787366
C	-0.184660	1.085942	1.448704
C	2.154144	-1.649999	1.209579
C	-0.602053	2.326248	0.652216
C	-1.998317	2.199973	0.110296
C	0.629808	-3.166058	-0.094923
C	2.584443	-3.974402	0.502383
C	-3.104834	2.272249	0.955285
C	-2.226393	1.971136	-1.243363
C	0.749360	-4.472471	-0.455768
C	-4.395001	2.116584	0.473277
C	-3.509878	1.812576	-1.747605
C	-4.586499	1.884105	-0.880344
H	4.133960	0.962271	-0.871900
H	2.836638	1.543590	-1.924071
H	1.404038	2.152148	2.451686
H	1.249369	0.489287	2.930463
H	4.558381	0.547039	1.331138
H	3.694292	0.286976	2.840824
H	3.878743	1.917735	2.209260
H	3.757059	-1.017395	-2.541619
H	2.973940	-2.372515	-1.763566
H	4.295435	-1.518873	-0.945134
H	1.347833	-0.113127	-2.821957
H	0.643997	-1.355114	-1.810068
H	0.419596	0.346857	-1.398802
H	-0.293447	0.191915	0.828199
H	-0.896051	0.952249	2.267587
H	0.091466	2.503806	-0.169260
H	-0.538221	3.200842	1.306664
H	-0.192922	-2.475158	-0.162579
H	3.577165	-3.995858	0.924885
H	-2.964694	2.458884	2.013710
H	-1.390074	1.922055	-1.930549
H	0.013233	-5.087461	-0.949679
H	-5.239067	2.179299	1.147063
H	-3.661214	1.638290	-2.804542

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	1.734687
O2	C7	1.405015
O2	C9	1.404299
O3	C15	1.213274
N4	C15	1.337950
N4	C8	1.489079
N4	C7	1.492934
N5	C15	1.427277
N5	C19	1.359818
N5	C18	1.374469
N6	C19	1.300894
N6	C22	1.368637
C7	C10	1.527452
C7	C11	1.528650
C8	C12	1.521987
C8	C9	1.531632
C8	C13	1.524820
C9	H27	1.089685
C9	H26	1.097432
C10	H28	1.094661
C10	H29	1.090167
C10	C14	1.527616
C11	H30	1.090823
C11	H31	1.086408
C11	H32	1.090985
C12	H33	1.091810
C12	H35	1.090582
C12	H34	1.088561
C13	H38	1.090006
C13	H37	1.087208
C13	H36	1.091136
C14	H40	1.092941
C14	H39	1.093684
C14	C16	1.531982
C16	H42	1.094208
C16	C17	1.503055
C16	H41	1.089641
C17	C21	1.391682
C17	C20	1.394134
C18	C22	1.360594
C18	H43	1.076478
C19	H44	1.079104
C20	C23	1.386035
C20	H45	1.083852
C21	C24	1.388069
C21	H46	1.083542
C22	H47	1.078909
C23	H48	1.081836
C23	C25	1.386726
C24	C25	1.384330
C24	H49	1.081848

Solvation input


CPCM Dielectric	-0.03077614Eh
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	-1513.51964508	Eh
Nuclear Repulsion	2411.98185139	Eh
Electronic Energy	-3925.50149647	Eh
One Electron Energy	-6860.48259157	Eh
Two Electron Energy	2934.98109510	Eh
Potential Energy	-3021.67040694	Eh
Kinetic Energy	1508.15076186	Eh
Virial Ratio	2.00355991
Dispersion correction	-0.029919628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.73083	-29.51959	1.21124
y	2.93641	-0.91680	2.01961
z	1.72612	-2.72038	-0.99426
μ [Debye]			6.49751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51964508	Eh
Final Single Point Energy	-1513.54956471
CPCM Dielectric	-0.03077614	Eh
Nuclear Repulsion	2411.98185139	Eh
Dispersion correction	-0.029919628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License