diniconazole_Z_CONF5_gas

Title:	diniconazole_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438169
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF5_gas
Cl	-1.183750	2.504450	-1.216538
Cl	-5.412385	-0.589842	-0.109497
O	2.801395	1.394277	1.900721
N	1.255636	-1.419251	0.202495
N	1.819442	-2.429817	0.880165
N	0.696031	-3.209837	-0.896632
C	3.668406	0.810937	-0.243727
C	2.824026	0.345974	0.968983
C	3.727550	-0.292704	-1.301798
C	5.092134	1.083501	0.252345
C	3.095638	2.082653	-0.869185
C	1.411130	-0.079703	0.616485
C	0.366614	0.747119	0.677595
C	-1.042036	0.396012	0.466162
C	0.588444	-1.910418	-0.859424
C	-1.858787	1.162096	-0.363693
C	-1.632731	-0.685376	1.121174
C	1.453595	-3.479370	0.189338
C	-3.200693	0.871282	-0.549177
C	-2.967296	-0.999778	0.950782
C	-3.745183	-0.215050	0.112879
H	3.327041	-0.539342	1.385297
H	4.461050	-0.030793	-2.065750
H	4.026958	-1.253834	-0.878771
H	2.776236	-0.431722	-1.815839
H	5.538028	0.188324	0.691767
H	5.119379	1.874489	0.999665
H	5.727864	1.389374	-0.580307
H	2.084795	1.934231	-1.252382
H	3.717039	2.391092	-1.711895
H	3.070484	2.910704	-0.161550
H	0.583354	1.783304	0.908932
H	2.403253	1.073034	2.713651
H	0.064731	-1.285357	-1.565691
H	-1.030519	-1.288955	1.787707
H	1.744200	-4.477812	0.475909
H	-3.807485	1.481146	-1.203026
H	-3.401526	-1.842821	1.468836

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	C16	1.727696
Cl2	C21	1.723219
O3	H33	0.960505
O3	C8	1.402707
N4	C15	1.346871
N4	C12	1.410658
N4	N5	1.341029
N5	C18	1.308682
N6	C18	1.351252
N6	C15	1.304396
C7	C8	1.549140
C7	C9	1.530044
C7	C11	1.528569
C7	C10	1.532116
C8	H22	1.100057
C8	C12	1.517146
C9	H24	1.091956
C9	H25	1.090212
C9	H23	1.090982
C10	H27	1.088527
C10	H28	1.091339
C10	H26	1.092362
C11	H31	1.089518
C11	H30	1.091528
C11	H29	1.091179
C12	C13	1.333560
C13	H32	1.083592
C13	C14	1.467063
C14	C16	1.393781
C14	C17	1.395479
C15	H34	1.078791
C16	C19	1.385528
C17	H35	1.082235
C17	C20	1.381646
C18	H36	1.078638
C19	C21	1.383801
C19	H37	1.080578
C20	H38	1.080582
C20	C21	1.386718

Total SCF energy

	Value	Units
Total Energy	-1741.77716785	Eh
Nuclear Repulsion	1975.53933083	Eh
Electronic Energy	-3717.31649868	Eh
One Electron Energy	-6313.05640614	Eh
Two Electron Energy	2595.73990746	Eh
Potential Energy	-3478.68983368	Eh
Kinetic Energy	1736.91266583	Eh
Virial Ratio	2.00280066
Dispersion correction	-0.022563275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.31676	-43.15930	0.15747
y	1.32206	-1.02735	0.29471
z	1.08651	-0.61216	0.47434
μ [Debye]			1.47479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77716785	Eh
Final Single Point Energy	-1741.79973113
Nuclear Repulsion	1975.53933083	Eh
Dispersion correction	-0.022563275	Eh

Report data

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