propiconazole_RS_CONF33_water

Title:	propiconazole_RS_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206903
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF33_water
Cl	1.594738	2.164395	1.306110
Cl	5.719124	-0.770686	-0.346332
O	-0.920262	-1.067802	-0.602262
O	-0.747320	0.347839	1.115174
N	-2.049803	1.470853	-1.153498
N	-2.825852	0.909266	-2.084981
N	-4.073571	2.037126	-0.598818
C	-0.266670	0.090756	-0.167251
C	-1.532852	-1.727095	0.510049
C	-1.009055	-0.919496	1.693187
C	-3.044926	-1.710466	0.365059
C	-0.629896	1.247679	-1.102926
C	1.248885	-0.115581	-0.172922
C	-3.739654	-2.612650	1.377340
C	2.138708	0.762693	0.445120
C	1.796712	-1.201558	-0.848952
C	-5.253444	-2.567259	1.237319
C	3.511226	0.569239	0.398942
C	3.162577	-1.421199	-0.910528
C	-2.807383	2.123823	-0.271207
C	4.010142	-0.526970	-0.282115
C	-4.022136	1.277853	-1.710211
H	-1.172335	-2.759117	0.545194
H	-1.734924	-0.791726	2.495542
H	-0.098452	-1.356589	2.116181
H	-3.307793	-2.035095	-0.645358
H	-3.415283	-0.685637	0.472621
H	-0.280813	1.027074	-2.109740
H	-0.143149	2.167401	-0.784510
H	-3.463791	-2.320769	2.395110
H	-3.388137	-3.640755	1.250401
H	1.143193	-1.903081	-1.346867
H	-5.634876	-1.556688	1.395399
H	-5.569226	-2.885360	0.242043
H	-5.741373	-3.219902	1.962119
H	4.176743	1.265989	0.889629
H	3.551354	-2.277544	-1.443307
H	-2.400944	2.664105	0.568506
H	-4.899685	0.995708	-2.270651

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	1.732621
Cl2	C21	1.727467
O3	C9	1.430793
O3	C8	1.399526
O4	C10	1.417301
O4	C8	1.393460
N5	C12	1.438228
N5	N6	1.336148
N5	C20	1.333692
N6	C22	1.306677
N7	C22	1.346973
N7	C20	1.310755
C8	C12	1.531630
C8	C13	1.529547
C9	C10	1.525252
C9	C11	1.519101
C9	H23	1.093745
C10	H25	1.095067
C10	H24	1.089488
C11	C14	1.523580
C11	H27	1.094992
C11	H26	1.093355
C12	H29	1.088210
C12	H28	1.088210
C13	C15	1.394678
C13	C16	1.391574
C14	C17	1.520929
C14	H30	1.094144
C14	H31	1.093928
C15	C18	1.386853
C16	C19	1.384782
C16	H32	1.080343
C17	H33	1.091665
C17	H34	1.091550
C17	H35	1.090574
C18	C21	1.383629
C18	H36	1.081271
C19	C21	1.383082
C19	H37	1.080892
C20	H38	1.078061
C22	H39	1.078791

Solvation input


CPCM Dielectric	-0.02705936Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03599344	Eh
Nuclear Repulsion	2161.65539717	Eh
Electronic Energy	-3978.69139061	Eh
One Electron Energy	-6788.66615474	Eh
Two Electron Energy	2809.97476413	Eh
Potential Energy	-3628.95869973	Eh
Kinetic Energy	1811.92270629	Eh
Virial Ratio	2.00282202
Dispersion correction	-0.022237721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.16349	41.11941	0.95592
y	-18.15613	16.99976	-1.15638
z	4.03729	-3.30766	0.72963
μ [Debye]			4.24058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03599344	Eh
Final Single Point Energy	-1817.05823116
CPCM Dielectric	-0.02705936	Eh
Nuclear Repulsion	2161.65539717	Eh
Dispersion correction	-0.022237721	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License