propiconazole_RR_CONF10_water

Title:	propiconazole_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434788
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_CONF10_water
Cl	-0.802588	-0.652287	2.389556
Cl	2.090384	-4.125493	-0.425476
O	-1.904277	1.255926	0.392753
O	-0.632297	1.831339	-1.372534
N	1.617838	2.189695	0.491995
N	2.482346	1.392577	1.127806
N	3.468867	2.373037	-0.632619
C	-0.590674	1.282523	-0.080351
C	-2.787253	1.335972	-0.725057
C	-1.972566	2.189673	-1.682143
C	-3.154191	-0.029455	-1.286861
C	0.220053	2.212869	0.838671
C	0.046119	-0.102451	-0.153320
C	-3.780885	-0.984026	-0.276355
C	0.004947	-1.012102	0.900297
C	0.762985	-0.476003	-1.286301
C	-5.116592	-0.505032	0.276788
C	0.620640	-2.252112	0.823864
C	1.398605	-1.701555	-1.386378
C	2.216054	2.751098	-0.560734
C	1.315188	-2.584390	-0.325274
C	3.571246	1.540493	0.421031
H	-3.680667	1.863873	-0.387551
H	-2.165335	1.968827	-2.732445
H	-2.136188	3.257942	-1.513271
H	-2.272235	-0.497877	-1.734509
H	-3.855777	0.140373	-2.109838
H	0.129405	1.916776	1.880773
H	-0.159209	3.230797	0.745665
H	-3.084631	-1.162604	0.546323
H	-3.922805	-1.950670	-0.765442
H	0.832759	0.203641	-2.122845
H	-5.569745	-1.264525	0.915612
H	-5.015917	0.400753	0.877774
H	-5.822495	-0.289515	-0.528526
H	0.562801	-2.942183	1.654013
H	1.947229	-1.956913	-2.281929
H	1.718329	3.437931	-1.225654
H	4.485273	1.030764	0.682215

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	1.731898
Cl2	C21	1.727995
O3	C9	1.426728
O3	C8	1.396455
O4	C10	1.421472
O4	C8	1.404517
N5	N6	1.336797
N5	C12	1.440321
N5	C20	1.334644
N6	C22	1.306565
N7	C22	1.346770
N7	C20	1.310587
C8	C12	1.538643
C8	C13	1.526101
C9	H23	1.091228
C9	C10	1.519386
C9	C11	1.521400
C10	H25	1.093841
C10	H24	1.090444
C11	H27	1.094694
C11	C14	1.524819
C11	H26	1.094374
C12	H29	1.090260
C12	H28	1.087136
C13	C15	1.392576
C13	C16	1.391792
C14	H30	1.092455
C14	C17	1.522996
C14	H31	1.092588
C15	C18	1.386559
C16	H32	1.080088
C16	C19	1.384199
C17	H33	1.090996
C17	H35	1.092372
C17	H34	1.091680
C18	C21	1.383229
C18	H36	1.081060
C19	C21	1.382859
C19	H37	1.080837
C20	H38	1.077770
C22	H39	1.078650

Solvation input


CPCM Dielectric	-0.02725529Eh
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	-1817.03266267	Eh
Nuclear Repulsion	2237.00951952	Eh
Electronic Energy	-4054.04218219	Eh
One Electron Energy	-6940.00615446	Eh
Two Electron Energy	2885.96397227	Eh
Potential Energy	-3628.95691584	Eh
Kinetic Energy	1811.92425317	Eh
Virial Ratio	2.00281933
Dispersion correction	-0.024343742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.83949	25.50246	-2.33704
y	13.77687	-12.76631	1.01056
z	-10.45982	9.31776	-1.14206
μ [Debye]			7.09307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03266267	Eh
Final Single Point Energy	-1817.05700641
CPCM Dielectric	-0.02725529	Eh
Nuclear Repulsion	2237.00951952	Eh
Dispersion correction	-0.024343742	Eh

Report data

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