oxpoconazole_CONF154_gas

Title:	oxpoconazole_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435884
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF154_gas
Cl	-4.807127	0.913486	-2.666408
O	2.587940	1.594335	0.286499
O	1.672855	-2.351080	-1.434463
N	2.345446	-0.607259	-0.141151
N	0.892488	-2.258815	0.693782
N	0.383265	-3.251217	2.595536
C	2.043455	0.444957	0.882325
C	3.244063	-0.059084	-1.182938
C	3.708774	1.199806	-0.455083
C	0.544705	0.679769	1.066521
C	2.753094	0.183943	2.212467
C	4.413616	-0.982695	-1.489541
C	2.491841	0.334535	-2.455928
C	0.192146	2.019261	1.705549
C	1.663040	-1.745080	-0.392771
C	-1.293321	2.084647	2.079793
C	-2.204424	1.803180	0.917700
C	-0.442795	-2.569962	0.624880
C	1.338218	-2.717428	1.897640
C	-2.388378	2.748637	-0.087278
C	-2.847614	0.576896	0.786724
C	-0.736036	-3.156793	1.817433
C	-3.184325	2.485046	-1.189750
C	-3.648681	0.294246	-0.309386
C	-3.811257	1.253190	-1.294887
H	4.575840	0.993273	0.187898
H	3.979840	2.003414	-1.140041
H	0.128084	-0.119797	1.681096
H	0.055325	0.613323	0.091501
H	3.775364	-0.165826	2.067993
H	2.228717	-0.550262	2.818591
H	2.796583	1.108998	2.786463
H	4.920079	-1.293800	-0.574901
H	5.140779	-0.457582	-2.111566
H	4.099084	-1.872013	-2.029933
H	1.673335	1.020050	-2.233864
H	3.175911	0.843484	-3.137178
H	2.088654	-0.530064	-2.974818
H	0.776790	2.186801	2.613637
H	0.438855	2.834816	1.023768
H	-1.511426	3.073420	2.491065
H	-1.493149	1.368016	2.880517
H	-1.042123	-2.330450	-0.236505
H	2.377402	-2.666039	2.181123
H	-1.902150	3.714210	-0.010434
H	-2.719530	-0.179226	1.552229
H	-1.691745	-3.523518	2.156162
H	-3.319734	3.231346	-1.960370
H	-4.145446	-0.662671	-0.393611

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	1.728649
O2	C9	1.400666
O2	C7	1.404472
O3	C15	1.205178
N4	C15	1.350417
N4	C7	1.498619
N4	C8	1.480989
N5	C15	1.427680
N5	C19	1.363186
N5	C18	1.372786
N6	C22	1.366453
N6	C19	1.297661
C7	C11	1.530031
C7	C10	1.528174
C8	C9	1.526608
C8	C13	1.530123
C8	C12	1.521485
C9	H26	1.099038
C9	H27	1.090151
C10	H28	1.091138
C10	H29	1.092965
C10	C14	1.525416
C11	H30	1.090067
C11	H32	1.089536
C11	H31	1.086929
C12	H34	1.091524
C12	H33	1.090806
C12	H35	1.087125
C13	H37	1.091367
C13	H36	1.090502
C13	H38	1.085973
C14	H39	1.092933
C14	C16	1.533280
C14	H40	1.091247
C16	C17	1.503261
C16	H41	1.092880
C16	H42	1.093001
C17	C20	1.392016
C17	C21	1.390906
C18	H43	1.076357
C18	C22	1.361082
C19	H44	1.078382
C20	C23	1.385084
C20	H45	1.083815
C21	C24	1.386743
C21	H46	1.083570
C22	H47	1.078241
C23	H48	1.081274
C23	C25	1.386206
C24	H49	1.081462
C24	C25	1.384636

Total SCF energy

	Value	Units
Total Energy	-1513.49172920	Eh
Nuclear Repulsion	2466.94973828	Eh
Electronic Energy	-3980.44146748	Eh
One Electron Energy	-6970.65286595	Eh
Two Electron Energy	2990.21139847	Eh
Potential Energy	-3021.69228080	Eh
Kinetic Energy	1508.20055160	Eh
Virial Ratio	2.00350827
Dispersion correction	-0.030121849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.71793	-28.52110	1.19682
y	6.72447	-5.22347	1.50100
z	10.79231	-10.54561	0.24670
μ [Debye]			4.91970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4917292	Eh
Final Single Point Energy	-1513.52185105
Nuclear Repulsion	2466.94973828	Eh
Dispersion correction	-0.030121849	Eh

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