oxpoconazole_CONF83_gas

Title:	oxpoconazole_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435829
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_CONF83_gas
Cl	-4.339123	2.393323	-2.912260
O	2.231639	1.366326	0.655117
O	2.855747	-2.592841	-1.132616
N	1.995895	-0.703079	-0.202303
N	1.534757	-2.822265	0.698772
N	-0.104544	-3.908240	1.699819
C	1.731990	0.107653	1.028573
C	2.427362	0.177515	-1.310307
C	2.002880	1.521105	-0.719250
C	0.229023	0.210245	1.334542
C	2.539392	-0.350451	2.231815
C	3.941979	0.167153	-1.525232
C	1.680174	-0.122229	-2.601416
C	-0.151244	1.379973	2.234306
C	2.201483	-2.035303	-0.287556
C	-1.669927	1.491622	2.409516
C	-2.380554	1.723537	1.104674
C	2.121324	-3.815900	1.444714
C	0.186910	-2.951386	0.874773
C	-3.142363	0.727271	0.504278
C	-2.247595	2.936941	0.434014
C	1.094453	-4.448997	2.072674
C	-3.749428	0.922920	-0.727680
C	-2.845992	3.151888	-0.796194
C	-3.593720	2.137142	-1.373969
H	2.609372	2.349646	-1.085471
H	0.948949	1.743858	-0.939711
H	-0.103532	-0.713670	1.809531
H	-0.321902	0.284569	0.392719
H	2.502466	0.417962	3.003499
H	3.585117	-0.500682	1.963545
H	2.150481	-1.269695	2.663614
H	4.472765	0.417183	-0.606112
H	4.205179	0.915192	-2.275118
H	4.294573	-0.797460	-1.877936
H	1.888020	0.657895	-3.335762
H	1.985371	-1.071737	-3.035605
H	0.602245	-0.145278	-2.435806
H	0.305372	1.267308	3.220940
H	0.233158	2.315258	1.823714
H	-1.885969	2.312476	3.098117
H	-2.054981	0.585088	2.883317
H	3.186883	-3.964560	1.462490
H	-0.520936	-2.338050	0.339714
H	-3.266954	-0.225498	1.005114
H	-1.666616	3.735729	0.880251
H	1.152166	-5.267869	2.771488
H	-4.338300	0.136531	-1.179426
H	-2.736292	4.101511	-1.301693

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	1.728466
O2	C9	1.401846
O2	C7	1.404769
O3	C15	1.205420
N4	C15	1.350687
N4	C7	1.497327
N4	C8	1.479622
N5	C18	1.373973
N5	C15	1.427121
N5	C19	1.365408
N6	C19	1.296617
N6	C22	1.367126
C7	C11	1.519720
C7	C10	1.537222
C8	C12	1.529825
C8	C13	1.521545
C8	C9	1.527995
C9	H27	1.099542
C9	H26	1.090152
C10	H28	1.090792
C10	H29	1.093651
C10	C14	1.523956
C11	H30	1.089641
C11	H32	1.087525
C11	H31	1.089990
C12	H34	1.091405
C12	H33	1.090427
C12	H35	1.085910
C13	H36	1.091356
C13	H37	1.087764
C13	H38	1.090820
C14	H39	1.092995
C14	C16	1.532828
C14	H40	1.091379
C16	H41	1.092999
C16	C17	1.503791
C16	H42	1.092958
C17	C21	1.392771
C17	C20	1.390458
C18	C22	1.360004
C18	H43	1.076026
C19	H44	1.078664
C20	C23	1.387273
C20	H45	1.083572
C21	H46	1.083848
C21	C24	1.384808
C22	H47	1.078065
C23	H48	1.081320
C23	C25	1.384294
C24	H49	1.081364
C24	C25	1.386590

Total SCF energy

	Value	Units
Total Energy	-1513.49296413	Eh
Nuclear Repulsion	2445.71940317	Eh
Electronic Energy	-3959.21236730	Eh
One Electron Energy	-6928.06515233	Eh
Two Electron Energy	2968.85278503	Eh
Potential Energy	-3021.68952956	Eh
Kinetic Energy	1508.19656543	Eh
Virial Ratio	2.00351174
Dispersion correction	-0.029592444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23043	-21.62770	0.60274
y	1.29282	0.08957	1.38240
z	12.27975	-11.74504	0.53471
μ [Debye]			4.06706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49296413	Eh
Final Single Point Energy	-1513.52255658
Nuclear Repulsion	2445.71940317	Eh
Dispersion correction	-0.029592444	Eh

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