oxpoconazole_CONF201_gas

Title:	oxpoconazole_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212353
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_CONF201_gas
Cl	-5.059976	1.744978	-2.508060
O	1.159811	1.321997	-0.224024
O	1.997632	-1.706269	2.454625
N	1.716186	-0.772426	0.405944
N	2.455916	-2.995203	0.641583
N	2.437180	-5.156564	0.208384
C	1.349180	0.570208	0.949467
C	1.532851	-0.802844	-1.063288
C	0.670388	0.454032	-1.206289
C	0.048473	0.491881	1.762566
C	2.498298	1.204833	1.713848
C	2.845884	-0.598226	-1.818666
C	0.775800	-2.012210	-1.595718
C	-0.393183	1.785816	2.443971
C	2.042673	-1.768565	1.250428
C	-0.762911	2.964333	1.539402
C	-1.831931	2.654437	0.526789
C	3.647173	-3.279085	0.019968
C	1.783718	-4.174074	0.749972
C	-3.065265	2.138078	0.919066
C	-1.629893	2.888505	-0.829195
C	3.605406	-4.615412	-0.242150
C	-4.059861	1.855514	-0.002726
C	-2.613722	2.614855	-1.767871
C	-3.826325	2.094702	-1.347986
H	0.783308	0.925329	-2.183452
H	-0.394195	0.224382	-1.064832
H	0.174138	-0.257780	2.541698
H	-0.755445	0.125637	1.117072
H	2.646024	0.731997	2.681270
H	2.295802	2.262777	1.878622
H	3.422552	1.129242	1.141360
H	3.503878	-1.459150	-1.736649
H	3.376855	0.284222	-1.462279
H	2.639849	-0.458267	-2.881088
H	-0.092875	-2.246399	-0.979830
H	0.411358	-1.780025	-2.598358
H	1.394413	-2.902647	-1.682997
H	-1.256770	1.535046	3.066036
H	0.372729	2.115091	3.150571
H	0.120626	3.342288	1.024914
H	-1.108549	3.781467	2.180352
H	4.413863	-2.539123	-0.126984
H	0.816102	-4.237975	1.223609
H	-3.264301	1.953800	1.968294
H	-0.682950	3.294470	-1.162739
H	4.362380	-5.216826	-0.719400
H	-5.011502	1.457209	0.322253
H	-2.438461	2.807470	-2.817706

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	1.729154
O2	C7	1.406460
O2	C9	1.399194
O3	C15	1.206648
N4	C7	1.494248
N4	C8	1.480939
N4	C15	1.346120
N5	C15	1.430420
N5	C18	1.373349
N5	C19	1.361373
N6	C22	1.364030
N6	C19	1.298313
C7	C10	1.535937
C7	C11	1.519046
C8	C9	1.531022
C8	C12	1.528568
C8	C13	1.522883
C9	H27	1.098220
C9	H26	1.090743
C10	C14	1.527626
C10	H29	1.094112
C10	H28	1.088499
C11	H32	1.089817
C11	H31	1.089679
C11	H30	1.086877
C12	H35	1.091228
C12	H34	1.089796
C12	H33	1.086680
C13	H37	1.091794
C13	H36	1.090302
C13	H38	1.087740
C14	C16	1.530963
C14	H39	1.093450
C14	H40	1.092853
C16	C17	1.504734
C16	H42	1.094528
C16	H41	1.090039
C17	C20	1.393420
C17	C21	1.390791
C18	C22	1.362432
C18	H43	1.075617
C19	H44	1.079211
C20	C23	1.385195
C20	H45	1.083722
C21	C24	1.387053
C21	H46	1.082941
C22	H47	1.078182
C23	C25	1.386173
C23	H48	1.081609
C24	C25	1.384655
C24	H49	1.081652

Total SCF energy

	Value	Units
Total Energy	-1513.49096057	Eh
Nuclear Repulsion	2446.69949264	Eh
Electronic Energy	-3960.19045320	Eh
One Electron Energy	-6930.01596853	Eh
Two Electron Energy	2969.82551533	Eh
Potential Energy	-3021.68237181	Eh
Kinetic Energy	1508.19141125	Eh
Virial Ratio	2.00351384
Dispersion correction	-0.030835579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98687	-20.65299	0.33388
y	2.80285	-1.37435	1.42850
z	6.61784	-7.11611	-0.49826
μ [Debye]			3.93802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49096057	Eh
Final Single Point Energy	-1513.52179614
Nuclear Repulsion	2446.69949264	Eh
Dispersion correction	-0.030835579	Eh

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