oxpoconazole_CONF204_gas

Title:	oxpoconazole_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212351
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_CONF204_gas
Cl	-5.021722	0.988206	-2.337949
O	2.436358	1.546166	0.518627
O	1.857082	-2.185345	-1.773539
N	2.317156	-0.569137	-0.248212
N	0.868356	-2.360220	0.260822
N	-1.015420	-3.178795	1.058341
C	1.975355	0.286746	0.931858
C	3.217630	0.166249	-1.166014
C	3.579719	1.346303	-0.264097
C	0.473295	0.402920	1.186187
C	2.737206	-0.150241	2.184059
C	4.457129	-0.631881	-1.543360
C	2.478546	0.678220	-2.403892
C	0.066670	1.613676	2.020848
C	1.725725	-1.702652	-0.676925
C	-1.404781	1.525130	2.444299
C	-2.343454	1.390797	1.277582
C	1.185316	-2.983563	1.441956
C	-0.467517	-2.533779	0.072367
C	-2.863636	0.154124	0.908029
C	-2.674433	2.499008	0.503294
C	0.005814	-3.476595	1.913985
C	-3.685943	0.021115	-0.200801
C	-3.495437	2.385688	-0.606506
C	-3.996801	1.141075	-0.953518
H	4.465073	1.125590	0.347928
H	3.781536	2.255692	-0.830446
H	0.125548	-0.495036	1.698993
H	-0.047053	0.446131	0.226481
H	3.786484	-0.357463	1.972386
H	2.301922	-1.041420	2.628911
H	2.697333	0.641835	2.931843
H	4.225951	-1.451153	-2.219370
H	4.945740	-1.040322	-0.657559
H	5.172297	0.022061	-2.045925
H	1.621618	1.291863	-2.122278
H	3.151989	1.299390	-2.997259
H	2.131940	-0.132932	-3.037829
H	0.676042	1.688169	2.925070
H	0.234446	2.532644	1.457031
H	-1.659375	2.415385	3.024778
H	-1.534675	0.672858	3.116462
H	2.196180	-3.064517	1.800500
H	-0.978526	-2.138420	-0.792096
H	-2.618361	-0.731985	1.481885
H	-2.286189	3.475016	0.770690
H	-0.157311	-4.045090	2.815511
H	-4.082733	-0.947726	-0.471732
H	-3.746252	3.257077	-1.195429

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	1.729301
O2	C7	1.403361
O2	C9	1.399956
O3	C15	1.205325
N4	C7	1.497307
N4	C8	1.481218
N4	C15	1.348496
N5	C15	1.430681
N5	C18	1.372624
N5	C19	1.360219
N6	C22	1.365185
N6	C19	1.299380
C7	C11	1.529504
C7	C10	1.527863
C8	C13	1.529935
C8	C9	1.528754
C8	C12	1.521762
C9	H26	1.098699
C9	H27	1.090170
C10	C14	1.525757
C10	H29	1.092550
C10	H28	1.090973
C11	H30	1.090289
C11	H32	1.090025
C11	H31	1.086998
C12	H35	1.091640
C12	H34	1.090967
C12	H33	1.087032
C13	H37	1.091541
C13	H36	1.090958
C13	H38	1.086269
C14	C16	1.533727
C14	H39	1.092932
C14	H40	1.091119
C16	C17	1.503456
C16	H42	1.093180
C16	H41	1.092853
C17	C21	1.391834
C17	C20	1.391589
C18	C22	1.362761
C18	H43	1.075618
C19	H44	1.079229
C20	C23	1.386861
C20	H45	1.083817
C21	C24	1.385116
C21	H46	1.083894
C22	H47	1.078214
C23	C25	1.384748
C23	H48	1.081434
C24	C25	1.385945
C24	H49	1.081230

Total SCF energy

	Value	Units
Total Energy	-1513.49216655	Eh
Nuclear Repulsion	2475.28038182	Eh
Electronic Energy	-3988.77254837	Eh
One Electron Energy	-6987.53224420	Eh
Two Electron Energy	2998.75969584	Eh
Potential Energy	-3021.68989718	Eh
Kinetic Energy	1508.19773063	Eh
Virial Ratio	2.00351044
Dispersion correction	-0.030541155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.21408	-30.27593	1.93815
y	5.68197	-4.50029	1.18168
z	12.82345	-11.80364	1.01981
μ [Debye]			6.32535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49216655	Eh
Final Single Point Energy	-1513.5227077
Nuclear Repulsion	2475.28038182	Eh
Dispersion correction	-0.030541155	Eh

Report data

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