oxpoconazole_CONF256_gas

Title:	oxpoconazole_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212329
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_CONF256_gas
Cl	-6.600307	4.421570	1.058854
O	1.773949	0.796023	0.967048
O	0.968996	-3.055997	-0.285347
N	2.265228	-1.234726	0.116590
N	3.201557	-3.249983	-0.650415
N	5.015799	-4.492773	-0.484394
C	1.145237	-0.429195	0.685841
C	3.443461	-0.372548	-0.140114
C	2.756583	0.991829	-0.007352
C	0.019590	-0.224726	-0.340242
C	0.651514	-1.007689	2.000287
C	4.518528	-0.497284	0.938867
C	4.045322	-0.521862	-1.531101
C	-1.077572	0.724323	0.128587
C	2.044234	-2.509437	-0.260781
C	-2.106420	0.973978	-0.976283
C	-3.242753	1.835323	-0.505196
C	3.358628	-3.877181	-1.861642
C	4.219735	-3.684633	0.145507
C	-4.383843	1.268088	0.052708
C	-3.165980	3.222871	-0.566410
C	4.496734	-4.613329	-1.741512
C	-5.418949	2.052432	0.535782
C	-4.190205	4.024884	-0.088907
C	-5.314301	3.431680	0.462101
H	3.441464	1.770417	0.330159
H	2.330515	1.308739	-0.969970
H	-0.419867	-1.190213	-0.586331
H	0.452154	0.156191	-1.271929
H	1.491681	-1.225940	2.659225
H	0.083196	-1.920939	1.842139
H	0.009054	-0.289024	2.507281
H	5.258697	0.294244	0.811682
H	5.055731	-1.439932	0.877339
H	4.094180	-0.399403	1.937878
H	4.682301	0.341433	-1.733617
H	4.668385	-1.407384	-1.635355
H	3.273000	-0.548908	-2.300834
H	-1.594727	0.306395	0.996147
H	-0.654310	1.677762	0.452633
H	-2.493115	0.015535	-1.333847
H	-1.613718	1.442732	-1.832987
H	2.668730	-3.733594	-2.674756
H	4.293546	-3.407118	1.184905
H	-4.471859	0.189501	0.109436
H	-2.290219	3.691830	-0.999392
H	4.968190	-5.227788	-2.491387
H	-6.300929	1.595232	0.962658
H	-4.116921	5.102065	-0.147310

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	1.729106
O2	C7	1.405530
O2	C9	1.397628
O3	C15	1.206428
N4	C7	1.492416
N4	C8	1.482390
N4	C15	1.347641
N5	C15	1.428152
N5	C18	1.372997
N5	C19	1.363488
N6	C22	1.365397
N6	C19	1.297530
C7	C10	1.536794
C7	C11	1.518613
C8	C9	1.533281
C8	C12	1.528243
C8	C13	1.522950
C9	H27	1.099363
C9	H26	1.090493
C10	C14	1.524552
C10	H29	1.095559
C10	H28	1.088966
C11	H30	1.089823
C11	H32	1.089164
C11	H31	1.087208
C12	H33	1.091120
C12	H35	1.089805
C12	H34	1.086719
C13	H36	1.091803
C13	H38	1.090734
C13	H37	1.087762
C14	C16	1.530227
C14	H39	1.093057
C14	H40	1.092338
C16	C17	1.501696
C16	H42	1.093813
C16	H41	1.093617
C17	C20	1.391078
C17	C21	1.391018
C18	C22	1.360746
C18	H43	1.075979
C19	H44	1.078337
C20	C23	1.385641
C20	H45	1.083658
C21	C24	1.385738
C21	H46	1.083676
C22	H47	1.078027
C23	C25	1.385173
C23	H48	1.081269
C24	C25	1.385313
C24	H49	1.081249

Total SCF energy

	Value	Units
Total Energy	-1513.49334093	Eh
Nuclear Repulsion	2304.84930723	Eh
Electronic Energy	-3818.34264815	Eh
One Electron Energy	-6646.29841806	Eh
Two Electron Energy	2827.95576991	Eh
Potential Energy	-3021.69123357	Eh
Kinetic Energy	1508.19789264	Eh
Virial Ratio	2.00351111
Dispersion correction	-0.027087865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.28420	-29.61775	0.66645
y	-8.81806	9.89572	1.07766
z	-4.16549	3.62005	-0.54545
μ [Debye]			3.50641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49334093	Eh
Final Single Point Energy	-1513.52042879
Nuclear Repulsion	2304.84930723	Eh
Dispersion correction	-0.027087865	Eh

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