oxpoconazole_CONF198_gas

Title:	oxpoconazole_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212357
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_CONF198_gas
Cl	-4.334337	2.537038	-2.970177
O	2.109196	1.422942	0.632012
O	1.507476	-2.326426	-1.594400
N	2.131297	-0.711079	-0.116276
N	1.229574	-2.754979	0.614461
N	1.419467	-4.141479	2.320338
C	1.730146	0.135682	1.053892
C	2.780850	0.126051	-1.148497
C	3.180973	1.298757	-0.260551
C	0.214418	0.142604	1.251330
C	2.487080	-0.202650	2.337052
C	4.001636	-0.551254	-1.753059
C	1.811793	0.600826	-2.233489
C	-0.282972	1.196763	2.233739
C	1.618612	-1.913294	-0.467658
C	-1.812221	1.209397	2.333279
C	-2.478535	1.539756	1.026737
C	0.060715	-3.477169	0.664644
C	2.017215	-3.224455	1.626491
C	-3.123585	0.565356	0.273614
C	-2.426353	2.833135	0.513664
C	0.191680	-4.299764	1.739027
C	-3.696959	0.860536	-0.954358
C	-2.993168	3.148280	-0.709609
C	-3.626130	2.154616	-1.440511
H	4.129401	1.099157	0.259312
H	3.286433	2.230948	-0.816229
H	-0.110222	-0.840198	1.600125
H	-0.252388	0.306203	0.276031
H	3.541294	-0.400351	2.141126
H	2.068784	-1.063532	2.852551
H	2.430440	0.646016	3.017894
H	3.728877	-1.374185	-2.409628
H	4.665464	-0.932277	-0.975949
H	4.562816	0.172016	-2.347314
H	0.958549	1.128087	-1.805841
H	2.327480	1.293355	-2.901166
H	1.441331	-0.225613	-2.833052
H	0.122610	1.008805	3.231114
H	0.070297	2.185454	1.934179
H	-2.108824	1.937929	3.092165
H	-2.162140	0.237233	2.690843
H	-0.731486	-3.332588	-0.049073
H	3.027338	-2.877035	1.773297
H	-3.180559	-0.449454	0.649022
H	-1.933129	3.614983	1.079291
H	-0.528818	-5.002960	2.124605
H	-4.193774	0.089782	-1.527264
H	-2.946100	4.158475	-1.092308

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	1.728491
O2	C7	1.406663
O2	C9	1.400284
O3	C15	1.205229
N4	C7	1.499073
N4	C8	1.479252
N4	C15	1.353380
N5	C15	1.425049
N5	C18	1.374885
N5	C19	1.365647
N6	C22	1.367639
N6	C19	1.296017
C7	C10	1.528549
C7	C11	1.527716
C8	C13	1.530258
C8	C9	1.524397
C8	C12	1.521366
C9	H26	1.099824
C9	H27	1.090358
C10	C14	1.524393
C10	H29	1.093563
C10	H28	1.092222
C11	H30	1.090339
C11	H32	1.089490
C11	H31	1.087119
C12	H35	1.091413
C12	H34	1.090755
C12	H33	1.087518
C13	H37	1.091477
C13	H36	1.090373
C13	H38	1.086149
C14	C16	1.532537
C14	H39	1.092969
C14	H40	1.091808
C16	C17	1.503384
C16	H42	1.093343
C16	H41	1.092996
C17	C21	1.392407
C17	C20	1.390230
C18	C22	1.359453
C18	H43	1.076047
C19	H44	1.078240
C20	C23	1.387013
C20	H45	1.083520
C21	C24	1.384555
C21	H46	1.083739
C22	H47	1.078087
C23	C25	1.384198
C23	H48	1.081253
C24	C25	1.386444
C24	H49	1.081281

Total SCF energy

	Value	Units
Total Energy	-1513.49251022	Eh
Nuclear Repulsion	2441.80764366	Eh
Electronic Energy	-3955.30015387	Eh
One Electron Energy	-6920.38655292	Eh
Two Electron Energy	2965.08639904	Eh
Potential Energy	-3021.68884513	Eh
Kinetic Energy	1508.19633492	Eh
Virial Ratio	2.00351160
Dispersion correction	-0.029006223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84270	-23.21546	0.62723
y	0.02550	1.25960	1.28510
z	13.22307	-12.74181	0.48126
μ [Debye]			3.83509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49251022	Eh
Final Single Point Energy	-1513.52151644
Nuclear Repulsion	2441.80764366	Eh
Dispersion correction	-0.029006223	Eh

Report data

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