propiconazole_RR_CONF155_water

Title:	propiconazole_RR_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207176
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_CONF155_water
Cl	1.980964	-0.557198	-1.982713
Cl	0.774544	-5.422297	-0.179615
O	-0.911211	0.881608	1.174154
O	-0.156364	1.149640	-0.925491
N	1.424793	2.591395	0.882843
N	0.913951	3.331998	1.870407
N	1.508955	4.632080	0.140318
C	0.144531	0.567302	0.314353
C	-2.023526	1.342311	0.408938
C	-1.319634	1.953543	-0.790615
C	-2.987910	0.217788	0.054040
C	1.434353	1.154994	0.913186
C	0.312607	-0.939504	0.154671
C	-4.297102	0.715052	-0.555426
C	1.106720	-1.516733	-0.835479
C	-0.313214	-1.799958	1.051023
C	-5.187173	1.471623	0.421492
C	1.253290	-2.891109	-0.946352
C	-0.184960	-3.175692	0.963417
C	1.759745	3.377748	-0.141518
C	0.598014	-3.709765	-0.043737
C	0.992254	4.541442	1.380715
H	-2.523098	2.103218	1.010276
H	-1.893944	1.890830	-1.715126
H	-1.060005	3.003081	-0.620725
H	-3.209916	-0.355683	0.958635
H	-2.504678	-0.472741	-0.643208
H	2.307057	0.812157	0.361610
H	1.551299	0.821216	1.942586
H	-4.843568	-0.150511	-0.935405
H	-4.094232	1.340876	-1.429773
H	-0.923831	-1.390416	1.842324
H	-4.729394	2.396552	0.774935
H	-6.134800	1.743018	-0.044756
H	-5.414965	0.862063	1.297903
H	1.872210	-3.312099	-1.726299
H	-0.691529	-3.814515	1.672955
H	2.195154	3.000582	-1.052987
H	0.668046	5.400565	1.946664

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	1.732384
Cl2	C21	1.726960
O3	C9	1.426551
O3	C8	1.397368
O4	C10	1.420440
O4	C8	1.402451
N5	C12	1.436753
N5	N6	1.335940
N5	C20	1.334114
N6	C22	1.307167
N7	C22	1.346766
N7	C20	1.309838
C8	C12	1.538708
C8	C13	1.524537
C9	C11	1.523332
C9	C10	1.519209
C9	H23	1.090944
C10	H25	1.094440
C10	H24	1.090177
C11	C14	1.527319
C11	H27	1.093846
C11	H26	1.093823
C12	H29	1.088462
C12	H28	1.087835
C13	C15	1.394348
C13	C16	1.391215
C14	C17	1.522825
C14	H31	1.094210
C14	H30	1.091883
C15	C18	1.386609
C16	C19	1.384474
C16	H32	1.080155
C17	H35	1.091581
C17	H33	1.090861
C17	H34	1.090431
C18	C21	1.383582
C18	H36	1.081024
C19	C21	1.382983
C19	H37	1.080810
C20	H38	1.078244
C22	H39	1.078657

Solvation input


CPCM Dielectric	-0.02673738Eh
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	-1817.03313189	Eh
Nuclear Repulsion	2170.76675652	Eh
Electronic Energy	-3987.79988841	Eh
One Electron Energy	-6806.78089494	Eh
Two Electron Energy	2818.98100653	Eh
Potential Energy	-3628.96276454	Eh
Kinetic Energy	1811.92963265	Eh
Virial Ratio	2.00281661
Dispersion correction	-0.022330598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31156	30.23716	-1.07441
y	21.20917	-22.23212	-1.02296
z	6.34713	-6.41046	-0.06333
μ [Debye]			3.77420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03313189	Eh
Final Single Point Energy	-1817.05546249
CPCM Dielectric	-0.02673738	Eh
Nuclear Repulsion	2170.76675652	Eh
Dispersion correction	-0.022330598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License