propiconazole_RS_CONF92_water

Title:	propiconazole_RS_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434518
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_RS_CONF92_water
Cl	1.742080	2.390379	0.929045
Cl	5.659890	-0.934824	-0.468168
O	-0.976649	-1.059859	-0.131263
O	-0.627751	0.628567	1.287473
N	-2.135087	1.308778	-1.086313
N	-2.752935	2.179570	-0.283742
N	-4.250128	1.033061	-1.501988
C	-0.274545	0.139720	0.032424
C	-1.446135	-1.519669	1.141346
C	-0.824977	-0.511458	2.103782
C	-2.962354	-1.545297	1.177793
C	-0.711297	1.113710	-1.065027
C	1.232426	-0.107499	-0.072055
C	-3.591993	-2.480569	0.154531
C	2.186638	0.837252	0.303959
C	1.701852	-1.311784	-0.587793
C	-5.109382	-2.505717	0.255786
C	3.546739	0.591787	0.187689
C	3.053345	-1.584297	-0.716354
C	-3.038522	0.625910	-1.790445
C	3.967028	-0.623918	-0.321835
C	-4.012237	1.975882	-0.569761
H	-1.052082	-2.524951	1.316093
H	-1.480400	-0.240370	2.930495
H	0.122892	-0.873210	2.516859
H	-3.351108	-0.528618	1.051937
H	-3.256341	-1.865203	2.182511
H	-0.409334	0.714780	-2.032531
H	-0.227150	2.080123	-0.945920
H	-3.198574	-3.491465	0.299450
H	-3.302519	-2.179695	-0.854959
H	0.995897	-2.067500	-0.899956
H	-5.438309	-2.833033	1.244375
H	-5.532698	-1.514967	0.079457
H	-5.546547	-3.184476	-0.477694
H	4.263796	1.341397	0.491881
H	3.380220	-2.533209	-1.117481
H	-2.769821	-0.125163	-2.515747
H	-4.796967	2.541422	-0.092129

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	1.732215
Cl2	C21	1.727385
O3	C8	1.399548
O3	C9	1.432263
O4	C8	1.392435
O4	C10	1.415950
N5	C20	1.333531
N5	N6	1.335715
N5	C12	1.437248
N6	C22	1.307340
N7	C22	1.347053
N7	C20	1.310331
C8	C13	1.530684
C8	C12	1.530950
C9	H23	1.093804
C9	C11	1.516874
C9	C10	1.525978
C10	H25	1.095424
C10	H24	1.089276
C11	H27	1.094635
C11	C14	1.522578
C11	H26	1.095721
C12	H28	1.089216
C12	H29	1.087446
C13	C15	1.394440
C13	C16	1.391635
C14	H30	1.094391
C14	H31	1.092424
C14	C17	1.520972
C15	C18	1.386956
C16	C19	1.384675
C16	H32	1.080243
C17	H34	1.091730
C17	H35	1.090789
C17	H33	1.092079
C18	H36	1.081027
C18	C21	1.383545
C19	H37	1.080826
C19	C21	1.383036
C20	H38	1.078134
C22	H39	1.078781

Solvation input


CPCM Dielectric	-0.02937977Eh
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	-1817.03636961	Eh
Nuclear Repulsion	2174.01710634	Eh
Electronic Energy	-3991.05347595	Eh
One Electron Energy	-6813.60991047	Eh
Two Electron Energy	2822.55643452	Eh
Potential Energy	-3628.96032552	Eh
Kinetic Energy	1811.92395592	Eh
Virial Ratio	2.00282154
Dispersion correction	-0.022936528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.71025	40.62741	0.91716
y	-18.44884	16.64547	-1.80337
z	2.33874	-2.30421	0.03454
μ [Debye]			5.14331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03636961	Eh
Final Single Point Energy	-1817.05930613
CPCM Dielectric	-0.02937977	Eh
Nuclear Repulsion	2174.01710634	Eh
Dispersion correction	-0.022936528	Eh

Report data

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