propiconazole_RR_CONF139_water

Title:	propiconazole_RR_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207189
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_RR_CONF139_water
Cl	0.470997	-1.287339	2.302707
Cl	1.531401	-5.343453	-0.984434
O	-0.747787	0.748026	0.568645
O	0.066123	1.129534	-1.492994
N	1.377661	2.647046	0.490047
N	0.906233	3.124204	1.645803
N	0.976270	4.747036	0.095507
C	0.362415	0.542145	-0.256640
C	-1.714142	1.544566	-0.110703
C	-1.335582	1.327744	-1.563922
C	-3.114484	1.101370	0.252759
C	1.616442	1.243339	0.285551
C	0.635227	-0.950835	-0.407128
C	-4.173809	1.976363	-0.408059
C	0.698828	-1.828400	0.674260
C	0.876976	-1.480176	-1.670810
C	-5.586540	1.557365	-0.034038
C	0.970282	-3.177988	0.506612
C	1.152053	-2.822984	-1.867685
C	1.400303	3.620624	-0.422026
C	1.192135	-3.663193	-0.769997
C	0.687032	4.380037	1.358792
H	-1.581932	2.599863	0.165870
H	-1.838459	0.448664	-1.985772
H	-1.531967	2.186409	-2.203536
H	-3.235853	1.146170	1.338443
H	-3.252718	0.056331	-0.041830
H	2.433858	1.123665	-0.425489
H	1.935648	0.809400	1.230189
H	-4.065154	1.939909	-1.496211
H	-4.012911	3.019184	-0.120405
H	0.852663	-0.831895	-2.534642
H	-5.795351	0.535569	-0.355306
H	-5.740694	1.601505	1.045532
H	-6.328527	2.206727	-0.499445
H	1.009123	-3.836635	1.362837
H	1.331422	-3.199381	-2.864679
H	1.751589	3.473499	-1.430377
H	0.307021	5.067548	2.098091

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	1.731038
Cl2	C21	1.727530
O3	C9	1.424722
O3	C8	1.398582
O4	C10	1.417425
O4	C8	1.400495
N5	C12	1.438481
N5	N6	1.336299
N5	C20	1.334258
N6	C22	1.306729
N7	C22	1.346936
N7	C20	1.310133
C8	C12	1.535652
C8	C13	1.525143
C9	C10	1.517289
C9	C11	1.513104
C9	H23	1.098919
C10	H24	1.097098
C10	H25	1.088567
C11	C14	1.524619
C11	H27	1.094531
C11	H26	1.093365
C12	H28	1.089986
C12	H29	1.087445
C13	C15	1.394118
C13	C16	1.391236
C14	C17	1.520283
C14	H30	1.094171
C14	H31	1.093668
C15	C18	1.386788
C16	C19	1.384760
C16	H32	1.080308
C17	H34	1.091413
C17	H33	1.091276
C17	H35	1.090330
C18	C21	1.383609
C18	H36	1.080947
C19	C21	1.382923
C19	H37	1.080669
C20	H38	1.077877
C22	H39	1.078723

Solvation input


CPCM Dielectric	-0.02774143Eh
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	-1817.03605013	Eh
Nuclear Repulsion	2153.55934669	Eh
Electronic Energy	-3970.59539682	Eh
One Electron Energy	-6772.61033639	Eh
Two Electron Energy	2802.01493957	Eh
Potential Energy	-3628.96787318	Eh
Kinetic Energy	1811.93182304	Eh
Virial Ratio	2.00281701
Dispersion correction	-0.021301914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79184	28.38890	-0.40293
y	26.14897	-26.79622	-0.64725
z	-8.19621	6.50447	-1.69174
μ [Debye]			4.71658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03605013	Eh
Final Single Point Energy	-1817.05735205
CPCM Dielectric	-0.02774143	Eh
Nuclear Repulsion	2153.55934669	Eh
Dispersion correction	-0.021301914	Eh

Report data

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