oxpoconazole_CONF190_water

Title:	oxpoconazole_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211919
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_CONF190_water
Cl	-5.058432	1.113103	-2.327824
O	2.033747	1.523464	-0.570908
O	1.981043	-1.308312	2.454942
N	1.953407	-0.558608	0.309114
N	1.768196	-2.840220	0.795129
N	0.803809	-4.673704	0.051884
C	1.897737	0.887777	0.680012
C	2.224318	-0.710388	-1.145522
C	2.798023	0.681352	-1.399884
C	0.519324	1.233070	1.236996
C	3.046213	1.311335	1.590630
C	3.261186	-1.766479	-1.497635
C	0.949136	-0.896566	-1.963161
C	0.268748	2.723381	1.430822
C	1.917016	-1.498131	1.255820
C	-1.172917	3.008312	1.865551
C	-2.180496	2.557341	0.845463
C	2.651598	-3.863475	1.034477
C	0.669031	-3.388565	0.215409
C	-2.337298	3.254767	-0.350751
C	-2.940299	1.407469	1.038012
C	2.044821	-4.978321	0.547823
C	-3.218297	2.821253	-1.329088
C	-3.828067	0.955611	0.071477
C	-3.956494	1.668489	-1.108304
H	3.865135	0.719420	-1.147735
H	2.680025	0.997850	-2.435366
H	0.379758	0.719829	2.190507
H	-0.224939	0.825023	0.548118
H	4.006995	0.948004	1.224082
H	2.917667	0.958756	2.609711
H	3.094370	2.399901	1.619278
H	2.855649	-2.776185	-1.523320
H	4.112857	-1.747252	-0.817108
H	3.637609	-1.554190	-2.499709
H	0.503598	-1.878011	-1.816027
H	0.197797	-0.143246	-1.726429
H	1.184563	-0.810890	-3.024451
H	0.940560	3.127087	2.191650
H	0.475875	3.269272	0.507383
H	-1.278984	4.081456	2.039071
H	-1.370015	2.515761	2.820828
H	3.614461	-3.700083	1.488433
H	-0.214004	-2.812245	-0.008397
H	-1.761566	4.155290	-0.528818
H	-2.838214	0.844825	1.957972
H	2.434295	-5.983262	0.526931
H	-3.326126	3.376614	-2.250939
H	-4.406763	0.057658	0.240395

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	1.734921
O2	C7	1.409751
O2	C9	1.407292
O3	C15	1.215740
N4	C7	1.494220
N4	C8	1.487412
N4	C15	1.334271
N5	C15	1.426740
N5	C18	1.372857
N5	C19	1.358279
N6	C22	1.370714
N6	C19	1.302493
C7	C10	1.526264
C7	C11	1.525655
C8	C9	1.526688
C8	C13	1.526200
C8	C12	1.521318
C9	H26	1.097158
C9	H27	1.089182
C10	C14	1.523609
C10	H29	1.093153
C10	H28	1.091823
C11	H30	1.090628
C11	H32	1.090007
C11	H31	1.085984
C12	H35	1.091290
C12	H34	1.090335
C12	H33	1.088405
C13	H38	1.090460
C13	H37	1.089974
C13	H36	1.087836
C14	C16	1.532505
C14	H40	1.092537
C14	H39	1.092323
C16	C17	1.503053
C16	H42	1.092707
C16	H41	1.092244
C17	C20	1.393527
C17	C21	1.391611
C18	C22	1.359372
C18	H43	1.076976
C19	H44	1.077954
C20	C23	1.386087
C20	H45	1.083567
C21	C24	1.387983
C21	H46	1.083197
C22	H47	1.077976
C23	C25	1.386559
C23	H48	1.081602
C24	C25	1.384403
C24	H49	1.081546

Solvation input


CPCM Dielectric	-0.03687663Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51114395	Eh
Nuclear Repulsion	2423.85797143	Eh
Electronic Energy	-3937.36911538	Eh
One Electron Energy	-6884.80982017	Eh
Two Electron Energy	2947.44070478	Eh
Potential Energy	-3021.67830248	Eh
Kinetic Energy	1508.16715853	Eh
Virial Ratio	2.00354336
Dispersion correction	-0.028806030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94871	-24.98931	1.95940
y	5.44348	-3.66732	1.77617
z	5.07688	-5.78071	-0.70383
μ [Debye]			6.95609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51114395	Eh
Final Single Point Energy	-1513.53994998
CPCM Dielectric	-0.03687663	Eh
Nuclear Repulsion	2423.85797143	Eh
Dispersion correction	-0.028806030	Eh

Report data

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