propiconazole_RR_CONF3_gas

Title:	propiconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434893
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF3_gas
Cl	-0.577312	-0.570753	2.577869
Cl	1.911041	-4.149687	-0.479974
O	-1.708546	1.409649	0.722500
O	-0.661735	1.940781	-1.159248
N	1.818507	2.254732	0.357268
N	2.756242	1.466290	0.891213
N	3.543867	2.487435	-0.942962
C	-0.462004	1.379741	0.105975
C	-2.706397	1.255648	-0.274409
C	-1.936814	1.509802	-1.585958
C	-3.377107	-0.106131	-0.213053
C	0.485654	2.289113	0.892986
C	0.102732	-0.034649	-0.015326
C	-4.546403	-0.219058	-1.184757
C	0.095269	-0.952578	1.032503
C	0.719893	-0.425566	-1.199259
C	-5.224079	-1.579983	-1.119087
C	0.643414	-2.218351	0.893813
C	1.279524	-1.680382	-1.360876
C	2.303774	2.851322	-0.742689
C	1.229275	-2.575280	-0.307263
C	3.771883	1.638765	0.082422
H	-3.456551	2.035031	-0.101453
H	-1.863857	0.594941	-2.187493
H	-2.377793	2.292027	-2.203842
H	-3.730505	-0.280788	0.806539
H	-2.641203	-0.888667	-0.424643
H	0.536394	1.970598	1.931808
H	0.100291	3.309506	0.862665
H	-4.205460	-0.037776	-2.209415
H	-5.278119	0.565595	-0.968403
H	0.773972	0.273891	-2.021834
H	-5.603231	-1.783635	-0.116706
H	-6.065363	-1.640962	-1.809038
H	-4.528174	-2.380302	-1.374578
H	0.619576	-2.912563	1.721493
H	1.753403	-1.953135	-2.292955
H	1.725707	3.530496	-1.349524
H	4.714428	1.138438	0.239327

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	C15	1.728095
Cl2	C21	1.724352
O3	C8	1.390994
O3	C9	1.418891
O4	C10	1.411967
O4	C8	1.398373
N5	N6	1.336445
N5	C12	1.436897
N5	C20	1.342129
N6	C22	1.309739
N7	C22	1.350424
N7	C20	1.307805
C8	C12	1.531143
C8	C13	1.527789
C9	H23	1.095483
C9	C10	1.541756
C9	C11	1.519230
C10	H24	1.097332
C10	H25	1.090009
C11	H27	1.094846
C11	H26	1.093144
C11	C14	1.524537
C12	H28	1.087740
C12	H29	1.091158
C13	C15	1.393052
C13	C16	1.391187
C14	H30	1.095002
C14	C17	1.521734
C14	H31	1.094485
C15	C18	1.386319
C16	C19	1.383427
C16	H32	1.081108
C17	H34	1.089729
C17	H35	1.090903
C17	H33	1.090870
C18	C21	1.383190
C18	H36	1.080534
C19	H37	1.080614
C19	C21	1.383282
C20	H38	1.078743
C22	H39	1.078581

Total SCF energy

	Value	Units
Total Energy	-1817.01757231	Eh
Nuclear Repulsion	2209.65192610	Eh
Electronic Energy	-4026.66949841	Eh
One Electron Energy	-6884.63323323	Eh
Two Electron Energy	2857.96373481	Eh
Potential Energy	-3628.93680347	Eh
Kinetic Energy	1811.91923116	Eh
Virial Ratio	2.00281378
Dispersion correction	-0.023185769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55065	27.79047	-1.76018
y	10.37793	-10.12766	0.25027
z	-13.61105	13.03356	-0.57749
μ [Debye]			4.75144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01757231	Eh
Final Single Point Energy	-1817.04075808
Nuclear Repulsion	2209.6519261	Eh
Dispersion correction	-0.023185769	Eh

Report data

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