oxpoconazole_CONF35_gas

Title:	oxpoconazole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212293
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_CONF35_gas
Cl	-5.184367	-0.942045	-0.342511
O	3.146770	1.561361	0.675248
O	2.077660	-1.849598	-1.898698
N	2.552490	-0.451513	-0.165908
N	0.583265	-1.728535	-0.191819
N	-0.764571	-2.720714	1.245409
C	2.066345	0.661030	0.711147
C	3.936166	-0.183316	-0.608381
C	4.321602	0.826943	0.468357
C	0.853019	1.357371	0.102197
C	1.825913	0.229237	2.157728
C	4.809479	-1.427434	-0.540365
C	4.009890	0.473222	-1.988440
C	0.380371	2.595622	0.853101
C	1.792315	-1.346192	-0.841400
C	-0.859386	3.211847	0.193801
C	-1.988062	2.226531	0.052603
C	-0.660313	-1.762769	-0.778912
C	0.455066	-2.344343	1.020454
C	-2.599785	1.679435	1.177879
C	-2.410646	1.787000	-1.196588
C	-1.475329	-2.350627	0.136588
C	-3.584419	0.712778	1.066703
C	-3.401620	0.825499	-1.329612
C	-3.977507	0.287934	-0.192499
H	4.658397	0.321262	1.384628
H	5.110249	1.506963	0.145028
H	0.025569	0.649557	0.060024
H	1.093862	1.625507	-0.931760
H	0.850709	-0.232376	2.295512
H	1.870894	1.104552	2.804830
H	2.587193	-0.472896	2.497752
H	5.855364	-1.149358	-0.682143
H	4.552460	-2.147219	-1.314278
H	4.721803	-1.917152	0.430316
H	3.430995	1.396758	-2.019960
H	5.047194	0.725295	-2.215787
H	3.648206	-0.189617	-2.769465
H	0.138099	2.336469	1.887041
H	1.172591	3.345151	0.897836
H	-0.590949	3.601083	-0.791685
H	-1.184324	4.073016	0.783573
H	-0.844417	-1.353394	-1.756604
H	1.300430	-2.512051	1.668868
H	-2.296686	2.003451	2.166693
H	-1.954526	2.197384	-2.089641
H	-2.536855	-2.523159	0.059294
H	-4.038818	0.287940	1.950961
H	-3.717201	0.494222	-2.309514

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	1.729700
O2	C7	1.406841
O2	C9	1.400858
O3	C15	1.205288
N4	C7	1.497770
N4	C8	1.477251
N4	C15	1.354476
N5	C15	1.424761
N5	C18	1.375622
N5	C19	1.365745
N6	C22	1.368074
N6	C19	1.296061
C7	C11	1.528676
C7	C10	1.525736
C8	C13	1.530046
C8	C9	1.525958
C8	C12	1.521556
C9	H26	1.099407
C9	H27	1.090382
C10	C14	1.523325
C10	H29	1.094975
C10	H28	1.089703
C11	H32	1.090025
C11	H31	1.089468
C11	H30	1.087701
C12	H33	1.091468
C12	H35	1.090749
C12	H34	1.087700
C13	H37	1.091433
C13	H36	1.090427
C13	H38	1.086357
C14	C16	1.533430
C14	H39	1.093109
C14	H40	1.091516
C16	C17	1.504890
C16	H42	1.093173
C16	H41	1.093044
C17	C20	1.392755
C17	C21	1.390051
C18	C22	1.359400
C18	H43	1.075808
C19	H44	1.078521
C20	C23	1.384301
C20	H45	1.083794
C21	C24	1.387159
C21	H46	1.083515
C22	H47	1.078230
C23	C25	1.385857
C23	H48	1.081147
C24	C25	1.383347
C24	H49	1.081454

Total SCF energy

	Value	Units
Total Energy	-1513.49165694	Eh
Nuclear Repulsion	2509.08353833	Eh
Electronic Energy	-4022.57519528	Eh
One Electron Energy	-7055.19361635	Eh
Two Electron Energy	3032.61842108	Eh
Potential Energy	-3021.68875226	Eh
Kinetic Energy	1508.19709532	Eh
Virial Ratio	2.00351052
Dispersion correction	-0.032263174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.92283	-32.51222	1.41060
y	13.81184	-12.19834	1.61350
z	3.14155	-2.87665	0.26491
μ [Debye]			5.48896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49165694	Eh
Final Single Point Energy	-1513.52392012
Nuclear Repulsion	2509.08353833	Eh
Dispersion correction	-0.032263174	Eh

Report data

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