oxpoconazole_CONF214_gas

Title:	oxpoconazole_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212344
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_CONF214_gas
Cl	-5.097694	1.426088	-2.358601
O	1.911026	1.454894	-0.588665
O	2.029668	-1.319086	2.461247
N	1.857009	-0.618718	0.307302
N	1.722499	-2.898630	0.864401
N	2.154024	-5.057310	0.747866
C	1.826764	0.828092	0.668314
C	2.105315	-0.781264	-1.145427
C	2.652448	0.619909	-1.428417
C	0.477229	1.189381	1.282427
C	3.015026	1.256732	1.529468
C	3.149260	-1.831754	-1.500259
C	0.820300	-0.988374	-1.946865
C	0.268056	2.682079	1.506135
C	1.884916	-1.546627	1.285058
C	-1.170246	3.002845	1.926978
C	-2.181241	2.626696	0.878631
C	0.642245	-3.479554	0.245018
C	2.586744	-3.907794	1.166012
C	-2.224785	3.305017	-0.336966
C	-3.068827	1.573850	1.068689
C	0.935584	-4.807673	0.184393
C	-3.115860	2.945586	-1.333655
C	-3.970006	1.198427	0.082939
C	-3.985293	1.887429	-1.117227
H	3.730001	0.668644	-1.215942
H	2.496488	0.927116	-2.463107
H	0.367119	0.660961	2.231618
H	-0.299612	0.810046	0.613348
H	3.953834	0.852790	1.148112
H	2.911441	0.938066	2.561785
H	3.090656	2.343751	1.507118
H	2.765395	-2.849122	-1.462491
H	4.024819	-1.763741	-0.853422
H	3.484472	-1.657734	-2.524586
H	0.071088	-0.234586	-1.705829
H	1.037660	-0.914147	-3.013511
H	0.391354	-1.972747	-1.780753
H	0.944458	3.049185	2.281986
H	0.508842	3.235516	0.595571
H	-1.244993	4.071976	2.142343
H	-1.401488	2.486498	2.862437
H	-0.235528	-2.922190	-0.028555
H	3.519655	-3.725809	1.676639
H	-1.546694	4.131475	-0.514297
H	-3.058455	1.028941	2.005003
H	0.327106	-5.599136	-0.222917
H	-3.136798	3.483354	-2.271533
H	-4.653014	0.376657	0.248551

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	1.729532
O2	C7	1.407117
O2	C9	1.397172
O3	C15	1.206710
N4	C7	1.491477
N4	C8	1.482733
N4	C15	1.348258
N5	C15	1.425217
N5	C18	1.374066
N5	C19	1.362461
N6	C22	1.365436
N6	C19	1.297490
C7	C11	1.528818
C7	C10	1.526076
C8	C9	1.530596
C8	C13	1.528549
C8	C12	1.522910
C9	H26	1.099382
C9	H27	1.090543
C10	C14	1.523793
C10	H29	1.093181
C10	H28	1.091932
C11	H30	1.090854
C11	H32	1.089876
C11	H31	1.085337
C12	H35	1.091740
C12	H34	1.090700
C12	H33	1.088033
C13	H37	1.091095
C13	H36	1.089777
C13	H38	1.086544
C14	C16	1.532551
C14	H39	1.092809
C14	H40	1.092427
C16	C17	1.504204
C16	H42	1.093239
C16	H41	1.093165
C17	C20	1.392728
C17	C21	1.390114
C18	C22	1.361478
C18	H43	1.075166
C19	H44	1.078972
C20	C23	1.384411
C20	H45	1.083645
C21	C24	1.387360
C21	H46	1.083382
C22	H47	1.078221
C23	C25	1.386525
C23	H48	1.081318
C24	C25	1.383964
C24	H49	1.081311

Total SCF energy

	Value	Units
Total Energy	-1513.49269815	Eh
Nuclear Repulsion	2417.86010607	Eh
Electronic Energy	-3931.35280422	Eh
One Electron Energy	-6872.47081726	Eh
Two Electron Energy	2941.11801305	Eh
Potential Energy	-3021.69049443	Eh
Kinetic Energy	1508.19779628	Eh
Virial Ratio	2.00351075
Dispersion correction	-0.028616867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.53259	-24.07918	0.45341
y	4.45314	-3.06722	1.38592
z	4.24800	-4.98227	-0.73427
μ [Debye]			4.14983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49269815	Eh
Final Single Point Energy	-1513.52131501
Nuclear Repulsion	2417.86010607	Eh
Dispersion correction	-0.028616867	Eh

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