propiconazole_RR_CONF25_water

Title:	propiconazole_RR_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434745
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_CONF25_water
Cl	1.194176	0.255785	-2.937194
Cl	2.149903	-4.150269	-0.103782
O	-1.584318	1.315970	0.452457
O	-1.201061	1.485519	-1.735183
N	1.243078	2.074091	0.902536
N	2.431582	1.469723	0.813674
N	1.807684	1.661567	2.960000
C	-0.574930	1.232745	-0.515357
C	-2.842804	1.020699	-0.166029
C	-2.473509	0.872514	-1.644328
C	-3.497268	-0.219241	0.410972
C	0.449348	2.346460	-0.267274
C	0.090843	-0.142697	-0.465611
C	-3.844297	-0.136949	1.893554
C	0.896119	-0.640686	-1.487332
C	-0.029505	-0.919716	0.682922
C	-4.937542	0.871221	2.217862
C	1.525658	-1.872734	-1.388679
C	0.595365	-2.147218	0.814703
C	0.880530	2.166971	2.184234
C	1.366094	-2.616451	-0.233360
C	2.728171	1.248742	2.066585
H	-3.486257	1.892990	-0.020290
H	-2.424495	-0.180979	-1.944950
H	-3.161556	1.388670	-2.311450
H	-2.849983	-1.082021	0.229516
H	-4.410507	-0.400675	-0.166100
H	-0.069914	3.296174	-0.140895
H	1.124392	2.440657	-1.114554
H	-2.945724	0.090675	2.473197
H	-4.167612	-1.127102	2.221968
H	-0.627598	-0.559193	1.507598
H	-4.654517	1.891586	1.954573
H	-5.859731	0.637689	1.682030
H	-5.168106	0.867896	3.283835
H	2.137265	-2.239457	-2.201230
H	0.478561	-2.723107	1.721805
H	-0.042092	2.623332	2.504592
H	3.653313	0.773194	2.351910

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	1.730491
Cl2	C21	1.727352
O3	C9	1.433003
O3	C8	1.400876
O4	C8	1.394242
O4	C10	1.415328
N5	N6	1.336300
N5	C12	1.439669
N5	C20	1.335222
N6	C22	1.306363
N7	C22	1.347557
N7	C20	1.310290
C8	C12	1.533314
C8	C13	1.528911
C9	H23	1.093692
C9	C10	1.530917
C9	C11	1.516148
C10	H25	1.088521
C10	H24	1.096642
C11	H26	1.093752
C11	H27	1.095416
C11	C14	1.524877
C12	H28	1.089753
C12	H29	1.087401
C13	C15	1.392974
C13	C16	1.391894
C14	H30	1.093267
C14	H31	1.092150
C14	C17	1.522093
C15	C18	1.387081
C16	C19	1.383687
C16	H32	1.080640
C17	H35	1.090628
C17	H33	1.091132
C17	H34	1.091827
C18	C21	1.383234
C18	H36	1.081105
C19	C21	1.382982
C19	H37	1.080798
C20	H38	1.078019
C22	H39	1.078631

Solvation input


CPCM Dielectric	-0.02651080Eh
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	-1817.03278572	Eh
Nuclear Repulsion	2221.44547340	Eh
Electronic Energy	-4038.47825913	Eh
One Electron Energy	-6908.55119382	Eh
Two Electron Energy	2870.07293470	Eh
Potential Energy	-3628.96431142	Eh
Kinetic Energy	1811.93152570	Eh
Virial Ratio	2.00281537
Dispersion correction	-0.023739572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04147	32.53602	-2.50545
y	12.41493	-12.13812	0.27681
z	15.43163	-15.83226	-0.40064
μ [Debye]			6.48752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03278572	Eh
Final Single Point Energy	-1817.0565253
CPCM Dielectric	-0.0265108	Eh
Nuclear Repulsion	2221.4454734	Eh
Dispersion correction	-0.023739572	Eh

Report data

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