oxpoconazole_CONF269_gas

Title:	oxpoconazole_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212325
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_CONF269_gas
Cl	-6.206484	1.636499	-1.425792
O	2.324596	1.698192	-0.000936
O	2.606375	-1.722711	2.279686
N	2.234228	-0.512476	0.388933
N	1.902549	-2.834698	0.432782
N	0.594885	-4.349423	-0.495400
C	2.385161	0.800239	1.076546
C	2.454861	-0.363227	-1.072371
C	2.965065	1.086025	-1.082145
C	1.231335	1.085849	2.035985
C	3.727894	0.949670	1.797208
C	3.521321	-1.298031	-1.629818
C	1.177076	-0.449440	-1.905546
C	-0.177823	1.033598	1.448592
C	2.289727	-1.649614	1.118193
C	-0.645412	2.327699	0.775851
C	-2.034530	2.193485	0.220321
C	2.594170	-4.022070	0.465313
C	0.691032	-3.107702	-0.136445
C	-3.148399	2.245442	1.053781
C	-2.246923	1.967462	-1.135192
C	1.780436	-4.928914	-0.138089
C	-4.430831	2.076171	0.558957
C	-3.522206	1.794215	-1.650922
C	-4.610107	1.848377	-0.796470
H	4.058759	1.117089	-0.983518
H	2.697021	1.613603	-1.997893
H	1.412978	2.069708	2.480141
H	1.311137	0.374237	2.858371
H	3.763659	0.369006	2.713524
H	3.871930	2.001045	2.047632
H	4.566072	0.635310	1.174490
H	4.410904	-1.312712	-0.998307
H	3.824715	-0.945974	-2.617524
H	3.167303	-2.319801	-1.751428
H	1.386312	-0.115632	-2.923196
H	0.797054	-1.464824	-1.982209
H	0.388432	0.185626	-1.502146
H	-0.266734	0.201367	0.744919
H	-0.874952	0.797225	2.256627
H	0.046236	2.609269	-0.017111
H	-0.616480	3.138582	1.509910
H	3.577710	-4.099563	0.894658
H	-0.087778	-2.365268	-0.211336
H	-3.015377	2.427229	2.113968
H	-1.399656	1.933684	-1.809983
H	1.980712	-5.970306	-0.331791
H	-5.285230	2.123407	1.219956
H	-3.668468	1.622415	-2.708411

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	1.728976
O2	C7	1.403907
O2	C9	1.397842
O3	C15	1.206099
N4	C7	1.489568
N4	C8	1.485383
N4	C15	1.352029
N5	C15	1.422715
N5	C18	1.374500
N5	C19	1.366135
N6	C22	1.367118
N6	C19	1.296134
C7	C11	1.531214
C7	C10	1.527551
C8	C9	1.536468
C8	C13	1.527857
C8	C12	1.523792
C9	H26	1.098571
C9	H27	1.090312
C10	C14	1.527576
C10	H28	1.094645
C10	H29	1.090449
C11	H32	1.090478
C11	H31	1.090343
C11	H30	1.085396
C12	H34	1.091584
C12	H33	1.091045
C12	H35	1.088178
C13	H36	1.091247
C13	H38	1.089954
C13	H37	1.086876
C14	C16	1.531639
C14	H39	1.093467
C14	H40	1.093061
C16	C17	1.502090
C16	H42	1.094171
C16	H41	1.089242
C17	C20	1.392142
C17	C21	1.390544
C18	C22	1.359641
C18	H43	1.075962
C19	H44	1.078593
C20	C23	1.384968
C20	H45	1.083853
C21	C24	1.386484
C21	H46	1.083672
C22	H47	1.078021
C23	C25	1.386078
C23	H48	1.081272
C24	C25	1.384395
C24	H49	1.081291

Total SCF energy

	Value	Units
Total Energy	-1513.49114169	Eh
Nuclear Repulsion	2410.95376767	Eh
Electronic Energy	-3924.44490935	Eh
One Electron Energy	-6858.53548129	Eh
Two Electron Energy	2934.09057194	Eh
Potential Energy	-3021.68606447	Eh
Kinetic Energy	1508.19492278	Eh
Virial Ratio	2.00351163
Dispersion correction	-0.029696757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.89765	-31.23899	1.65866
y	2.24072	-1.18386	1.05687
z	1.95816	-2.38356	-0.42540
μ [Debye]			5.11469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49114169	Eh
Final Single Point Energy	-1513.52083844
Nuclear Repulsion	2410.95376767	Eh
Dispersion correction	-0.029696757	Eh

Report data

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