propiconazole_RR_CONF146_water

Title:	propiconazole_RR_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434765
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_CONF146_water
Cl	2.391213	-0.528816	-1.872499
Cl	0.724069	-5.389044	-0.473878
O	-1.051774	0.907066	0.676107
O	0.132088	1.264092	-1.183728
N	1.166374	2.593342	1.095096
N	0.545697	3.104463	2.161805
N	1.109934	4.734171	0.725833
C	0.162150	0.612416	0.049613
C	-1.992942	1.372062	-0.294167
C	-1.219580	1.248010	-1.602749
C	-3.274858	0.566759	-0.268925
C	1.305211	1.175186	0.897750
C	0.326798	-0.899962	-0.111336
C	-4.026878	0.592968	1.058030
C	1.283389	-1.481534	-0.942292
C	-0.487550	-1.761774	0.617652
C	-4.468531	1.982336	1.495039
C	1.410901	-2.857564	-1.061813
C	-0.381057	-3.138605	0.521204
C	1.481915	3.572805	0.247367
C	0.570659	-3.674879	-0.327092
C	0.543256	4.383054	1.895617
H	-2.200416	2.425186	-0.078944
H	-1.457571	0.315339	-2.129001
H	-1.388507	2.081794	-2.281768
H	-3.053170	-0.468425	-0.546063
H	-3.921544	0.964347	-1.058219
H	2.266940	0.977586	0.427793
H	1.313280	0.691576	1.872438
H	-3.414666	0.137990	1.841094
H	-4.906385	-0.047115	0.958271
H	-1.232716	-1.351902	1.283906
H	-3.623779	2.631655	1.729266
H	-5.055950	2.474648	0.717548
H	-5.088683	1.929975	2.390460
H	2.156613	-3.280685	-1.720114
H	-1.034692	-3.775495	1.100149
H	1.997400	3.403370	-0.683750
H	0.117691	5.099046	2.580817

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	1.732117
Cl2	C21	1.727264
O3	C9	1.429493
O3	C8	1.397471
O4	C8	1.395247
O4	C10	1.415219
N5	C12	1.438537
N5	N6	1.335797
N5	C20	1.333251
N6	C22	1.306008
N7	C20	1.309989
N7	C22	1.346403
C8	C13	1.529804
C8	C12	1.530567
C9	H23	1.094731
C9	C10	1.525079
C9	C11	1.514087
C10	H25	1.088485
C10	H24	1.097021
C11	H26	1.094329
C11	C14	1.525461
C11	H27	1.095109
C12	H28	1.088498
C12	H29	1.088099
C13	C15	1.394195
C13	C16	1.391871
C14	H31	1.092333
C14	H30	1.093160
C14	C17	1.521965
C15	C18	1.387084
C16	C19	1.384307
C16	H32	1.080353
C17	H33	1.090909
C17	H34	1.091753
C17	H35	1.090463
C18	H36	1.080962
C18	C21	1.383411
C19	C21	1.383098
C19	H37	1.080761
C20	H38	1.077688
C22	H39	1.078540

Solvation input


CPCM Dielectric	-0.02678040Eh
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	-1817.03447969	Eh
Nuclear Repulsion	2171.10404112	Eh
Electronic Energy	-3988.13852081	Eh
One Electron Energy	-6807.45236828	Eh
Two Electron Energy	2819.31384746	Eh
Potential Energy	-3628.97801344	Eh
Kinetic Energy	1811.94353374	Eh
Virial Ratio	2.00280966
Dispersion correction	-0.022145306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.98879	29.98177	-1.00703
y	21.14178	-22.43209	-1.29031
z	9.28668	-9.96999	-0.68332
μ [Debye]			4.50833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03447969	Eh
Final Single Point Energy	-1817.056625
CPCM Dielectric	-0.0267804	Eh
Nuclear Repulsion	2171.10404112	Eh
Dispersion correction	-0.022145306	Eh

Report data

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