oxpoconazole_CONF12_octanol

Title:	oxpoconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212203
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_CONF12_octanol
Cl	-4.597233	-1.168946	0.210295
O	3.346786	1.628315	0.385901
O	0.190860	-0.678324	1.699087
N	1.851888	-0.048218	0.281699
N	0.384045	-1.806286	-0.253373
N	-0.359549	-3.778830	-0.886194
C	2.243477	1.135868	1.102063
C	2.946900	-0.410366	-0.661129
C	4.041489	0.511968	-0.109020
C	1.160538	2.206869	1.133336
C	2.666483	0.753815	2.521081
C	3.391557	-1.862973	-0.561600
C	2.658872	-0.035054	-2.111631
C	0.756243	2.780692	-0.220568
C	0.806258	-0.798061	0.662333
C	-0.661109	3.369733	-0.203412
C	-1.703789	2.292536	-0.095537
C	-0.129747	-1.640149	-1.516854
C	0.192411	-3.110682	0.082944
C	-2.064851	1.554930	-1.221824
C	-2.279317	1.945831	1.123052
C	-0.579720	-2.869230	-1.885424
C	-2.954318	0.495788	-1.139997
C	-3.167700	0.885063	1.227873
C	-3.493741	0.164143	0.092566
H	4.622299	0.011873	0.676594
H	4.736349	0.837678	-0.883227
H	1.514674	3.014161	1.780841
H	0.296986	1.782804	1.645041
H	3.156049	1.611237	2.984932
H	3.367671	-0.081300	2.537432
H	1.816449	0.482119	3.140307
H	4.380271	-1.960060	-1.014320
H	2.734672	-2.546700	-1.096728
H	3.474081	-2.194602	0.474316
H	2.337552	1.001871	-2.212602
H	3.571412	-0.155816	-2.697776
H	1.908238	-0.675818	-2.567518
H	1.462359	3.555170	-0.525779
H	0.793467	2.010489	-0.995031
H	-0.817529	3.940681	-1.121598
H	-0.759687	4.077908	0.623645
H	-0.181141	-0.682402	-2.002820
H	0.503885	-3.507467	1.036786
H	-1.643514	1.808583	-2.187999
H	-2.032865	2.507731	2.016024
H	-1.058219	-3.143238	-2.812582
H	-3.217289	-0.065706	-2.026229
H	-3.596495	0.628497	2.187279

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	1.734555
O2	C9	1.404916
O2	C7	1.404522
O3	C15	1.211574
N4	C7	1.492782
N4	C8	1.489673
N4	C15	1.341823
N5	C15	1.425938
N5	C18	1.374033
N5	C19	1.360618
N6	C22	1.369054
N6	C19	1.300119
C7	C11	1.529219
C7	C10	1.523410
C8	C9	1.534161
C8	C13	1.525705
C8	C12	1.522397
C9	H26	1.097554
C9	H27	1.090098
C10	C14	1.525052
C10	H28	1.093799
C10	H29	1.089677
C11	H30	1.090874
C11	H31	1.090573
C11	H32	1.086194
C12	H33	1.091759
C12	H35	1.090830
C12	H34	1.088734
C13	H37	1.091274
C13	H36	1.090255
C13	H38	1.087135
C14	C16	1.534976
C14	H40	1.092882
C14	H39	1.091590
C16	C17	1.503054
C16	H42	1.093276
C16	H41	1.092481
C17	C20	1.393898
C17	C21	1.391544
C18	C22	1.359765
C18	H43	1.075213
C19	H44	1.079013
C20	C23	1.385507
C20	H45	1.084140
C21	C24	1.387602
C21	H46	1.083452
C22	H47	1.078732
C23	C25	1.385705
C23	H48	1.081590
C24	C25	1.383817
C24	H49	1.081735

Solvation input


CPCM Dielectric	-0.03082837Eh
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	-1513.51894174	Eh
Nuclear Repulsion	2560.72161858	Eh
Electronic Energy	-4074.24056031	Eh
One Electron Energy	-7159.13619974	Eh
Two Electron Energy	3084.89563942	Eh
Potential Energy	-3021.68021496	Eh
Kinetic Energy	1508.16127322	Eh
Virial Ratio	2.00355245
Dispersion correction	-0.033452318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.29268	-29.58074	2.71194
y	13.30194	-11.33741	1.96453
z	-3.36314	2.57803	-0.78511
μ [Debye]			8.74259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51894174	Eh
Final Single Point Energy	-1513.55239405
CPCM Dielectric	-0.03082837	Eh
Nuclear Repulsion	2560.72161858	Eh
Dispersion correction	-0.033452318	Eh

Report data

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