oxpoconazole_CONF273_gas

Title:	oxpoconazole_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212321
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_CONF273_gas
Cl	-6.140787	0.863746	0.950597
O	2.835734	1.572387	0.181678
O	0.298020	-1.553279	1.069565
N	2.119956	-0.565446	0.134935
N	1.676895	-2.848265	-0.183376
N	1.984047	-4.411304	-1.708814
C	1.704523	0.812864	0.528469
C	3.563433	-0.589209	-0.208592
C	3.955468	0.764248	0.393662
C	0.530613	1.285372	-0.324994
C	1.432047	0.947895	2.028861
C	4.354688	-1.706714	0.457642
C	3.821518	-0.557035	-1.714693
C	0.221086	2.771606	-0.187660
C	1.301904	-1.605252	0.404162
C	-0.967320	3.201084	-1.054795
C	-2.273829	2.625135	-0.585046
C	1.766519	-4.040775	0.491588
C	1.793216	-3.143807	-1.509904
C	-2.923220	3.170339	0.519396
C	-2.853099	1.522421	-1.202475
C	1.985124	-4.981193	-0.466835
C	-4.108257	2.637838	0.997547
C	-4.038615	0.972725	-0.737821
C	-4.660325	1.535911	0.363167
H	4.196968	0.661902	1.461253
H	4.816457	1.209619	-0.105808
H	-0.349782	0.696040	-0.061639
H	0.762918	1.065013	-1.372050
H	2.186105	0.433499	2.625461
H	0.462074	0.546676	2.304768
H	1.460889	2.002921	2.299818
H	4.216268	-2.674260	-0.019660
H	4.102546	-1.802213	1.514639
H	5.418433	-1.469773	0.393514
H	3.591193	-1.505227	-2.192844
H	3.244480	0.229814	-2.199977
H	4.878314	-0.359655	-1.901034
H	0.001141	3.021608	0.853750
H	1.096246	3.358880	-0.471404
H	-0.784543	2.913895	-2.093961
H	-1.029549	4.292144	-1.048110
H	1.679361	-4.100734	1.562359
H	1.675807	-2.394495	-2.276050
H	-2.498492	4.034538	1.017065
H	-2.372787	1.078650	-2.066340
H	2.135943	-6.040015	-0.331487
H	-4.601721	3.076442	1.853868
H	-4.473590	0.113265	-1.228747

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	1.728771
O2	C7	1.405979
O2	C9	1.397079
O3	C15	1.205506
N4	C7	1.492378
N4	C8	1.483982
N4	C15	1.350144
N5	C15	1.425097
N5	C18	1.373204
N5	C19	1.364021
N6	C22	1.366487
N6	C19	1.297124
C7	C11	1.530899
C7	C10	1.526345
C8	C9	1.532399
C8	C13	1.528392
C8	C12	1.522751
C9	H26	1.099340
C9	H27	1.090471
C10	C14	1.524323
C10	H29	1.094920
C10	H28	1.091679
C11	H30	1.090476
C11	H32	1.089646
C11	H31	1.085334
C12	H35	1.091699
C12	H34	1.090843
C12	H33	1.087714
C13	H38	1.091100
C13	H37	1.089773
C13	H36	1.086621
C14	C16	1.532541
C14	H39	1.093349
C14	H40	1.091470
C16	C17	1.503112
C16	H41	1.093504
C16	H42	1.092854
C17	C20	1.392389
C17	C21	1.390234
C18	C22	1.360422
C18	H43	1.075984
C19	H44	1.078069
C20	C23	1.384377
C20	H45	1.083932
C21	C24	1.386909
C21	H46	1.083464
C22	H47	1.078040
C23	C25	1.386167
C23	H48	1.081280
C24	C25	1.384152
C24	H49	1.081149

Total SCF energy

	Value	Units
Total Energy	-1513.49230426	Eh
Nuclear Repulsion	2386.96975438	Eh
Electronic Energy	-3900.46205864	Eh
One Electron Energy	-6810.93442710	Eh
Two Electron Energy	2910.47236846	Eh
Potential Energy	-3021.68882577	Eh
Kinetic Energy	1508.19652151	Eh
Virial Ratio	2.00351133
Dispersion correction	-0.028126162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.36393	-34.54670	1.81724
y	6.82483	-5.61010	1.21473
z	-3.00354	3.28187	0.27833
μ [Debye]			5.60084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49230426	Eh
Final Single Point Energy	-1513.52043042
Nuclear Repulsion	2386.96975438	Eh
Dispersion correction	-0.028126162	Eh

Report data

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