oxpoconazole_CONF41_gas

Title:	oxpoconazole_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212271
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_CONF41_gas
Cl	-3.543902	2.863308	-3.282610
O	1.474993	1.311196	0.283485
O	2.568711	-2.725915	-1.068310
N	1.566978	-0.884588	-0.191278
N	1.923515	-2.812884	1.106985
N	0.998728	-3.995381	2.723402
C	1.356445	0.073954	0.936909
C	1.503314	-0.169324	-1.487035
C	0.933101	1.164062	-1.002263
C	-0.052101	-0.066873	1.535887
C	2.440721	0.030676	1.999262
C	2.886491	0.060221	-2.098755
C	0.560013	-0.843735	-2.472008
C	-0.486632	1.121265	2.396748
C	2.059495	-2.139177	-0.146476
C	-2.002203	1.353401	2.339396
C	-2.451037	1.743250	0.957713
C	2.952649	-3.403861	1.797438
C	0.769011	-3.232034	1.699756
C	-2.115589	2.989565	0.433779
C	-3.147606	0.860388	0.139688
C	2.358359	-4.101493	2.803245
C	-2.451198	3.343654	-0.861837
C	-3.488760	1.193804	-1.163584
C	-3.133088	2.436414	-1.658963
H	1.258440	2.003447	-1.616979
H	-0.165273	1.159245	-0.989493
H	-0.102713	-0.974493	2.135892
H	-0.757904	-0.208702	0.713386
H	2.353048	-0.836605	2.648669
H	2.356968	0.919699	2.624647
H	3.432650	0.035668	1.547239
H	3.368264	-0.870380	-2.383482
H	3.537880	0.593196	-1.405144
H	2.785251	0.672984	-2.996203
H	-0.411532	-1.035927	-2.014518
H	0.397750	-0.187743	-3.328940
H	0.961318	-1.783085	-2.845792
H	-0.188940	0.963098	3.435900
H	0.014209	2.033593	2.068570
H	-2.269604	2.138285	3.051287
H	-2.531281	0.453229	2.662778
H	3.982862	-3.262766	1.520314
H	-0.202349	-2.977541	1.306073
H	-1.575525	3.701101	1.047176
H	-3.430949	-0.112709	0.523224
H	2.835871	-4.678321	3.578807
H	-2.184929	4.316699	-1.251215
H	-4.028102	0.492778	-1.785633

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	1.728362
O2	C7	1.404202
O2	C9	1.403012
O3	C15	1.205546
N4	C7	1.495304
N4	C8	1.481432
N4	C15	1.348545
N5	C15	1.429523
N5	C18	1.372988
N5	C19	1.363798
N6	C22	1.366101
N6	C19	1.297428
C7	C10	1.537078
C7	C11	1.518592
C8	C12	1.529729
C8	C9	1.529073
C8	C13	1.521453
C9	H27	1.098459
C9	H26	1.090086
C10	C14	1.530219
C10	H29	1.093060
C10	H28	1.089193
C11	H31	1.090176
C11	H32	1.090079
C11	H30	1.087011
C12	H35	1.091394
C12	H34	1.090627
C12	H33	1.085906
C13	H37	1.091324
C13	H36	1.090933
C13	H38	1.087722
C14	C16	1.534318
C14	H39	1.092462
C14	H40	1.091277
C16	C17	1.504155
C16	H42	1.093073
C16	H41	1.092856
C17	C20	1.392958
C17	C21	1.390618
C18	C22	1.360705
C18	H43	1.076125
C19	H44	1.078561
C20	C23	1.384425
C20	H45	1.083609
C21	C24	1.387829
C21	H46	1.083652
C22	H47	1.078075
C23	C25	1.386892
C23	H48	1.081356
C24	C25	1.384190
C24	H49	1.081329

Total SCF energy

	Value	Units
Total Energy	-1513.49182017	Eh
Nuclear Repulsion	2476.68821652	Eh
Electronic Energy	-3990.18003669	Eh
One Electron Energy	-6989.95209806	Eh
Two Electron Energy	2999.77206137	Eh
Potential Energy	-3021.68755925	Eh
Kinetic Energy	1508.19573908	Eh
Virial Ratio	2.00351153
Dispersion correction	-0.031213955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08469	-14.12117	-0.03648
y	-1.66776	3.05461	1.38685
z	11.90451	-11.64371	0.26080
μ [Debye]			3.58808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49182017	Eh
Final Single Point Energy	-1513.52303413
Nuclear Repulsion	2476.68821652	Eh
Dispersion correction	-0.031213955	Eh

Report data

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