propiconazole_RR_CONF1_water

Title:	propiconazole_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207216
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_CONF1_water
Cl	-0.805874	-0.549099	2.311082
Cl	1.831644	-4.073738	-0.685238
O	-1.798433	1.492193	0.378434
O	-0.513219	2.113248	-1.321528
N	1.771762	2.217791	0.564081
N	2.560519	1.358002	1.216876
N	3.659480	2.275416	-0.511073
C	-0.478648	1.482325	-0.073122
C	-2.652715	1.356525	-0.758911
C	-1.739208	1.742811	-1.934729
C	-3.238173	-0.037216	-0.893843
C	0.370293	2.336141	0.874289
C	0.084333	0.066444	-0.201570
C	-4.136422	-0.448990	0.264077
C	-0.026081	-0.891750	0.803372
C	0.786548	-0.293265	-1.347106
C	-4.697789	-1.850814	0.080351
C	0.501494	-2.165398	0.663198
C	1.330689	-1.555623	-1.513171
C	2.436243	2.743350	-0.467210
C	1.174187	-2.486024	-0.502663
C	3.674860	1.432114	0.538926
H	-3.461739	2.080484	-0.632985
H	-1.596907	0.906398	-2.627149
H	-2.113377	2.595740	-2.499468
H	-2.433250	-0.768261	-1.021792
H	-3.814692	-0.055575	-1.824758
H	0.229996	2.023766	1.905603
H	0.065388	3.379331	0.794031
H	-4.958267	0.266961	0.359714
H	-3.575025	-0.403333	1.199482
H	0.916192	0.426229	-2.143252
H	-3.897697	-2.591101	0.019187
H	-5.343975	-2.134286	0.911551
H	-5.286265	-1.927373	-0.835747
H	0.392703	-2.891736	1.456505
H	1.865788	-1.800726	-2.419520
H	2.005162	3.466824	-1.140288
H	4.543064	0.856888	0.819907

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	1.731669
Cl2	C21	1.728126
O3	C9	1.428901
O3	C8	1.394931
O4	C10	1.419961
O4	C8	1.399206
N5	C12	1.440261
N5	N6	1.336980
N5	C20	1.334657
N6	C22	1.306470
N7	C22	1.346808
N7	C20	1.310418
C8	C12	1.532087
C8	C13	1.529106
C9	C10	1.538265
C9	C11	1.517723
C9	H23	1.092929
C10	H24	1.095117
C10	H25	1.089229
C11	C14	1.522231
C11	H27	1.095132
C11	H26	1.094851
C12	H29	1.089795
C12	H28	1.086678
C13	C15	1.392923
C13	C16	1.390953
C14	C17	1.521183
C14	H30	1.094149
C14	H31	1.091895
C15	C18	1.385700
C16	C19	1.384635
C16	H32	1.080892
C17	H33	1.091748
C17	H35	1.091513
C17	H34	1.090324
C18	C21	1.383672
C18	H36	1.081082
C19	C21	1.382485
C19	H37	1.080683
C20	H38	1.078091
C22	H39	1.078709

Solvation input


CPCM Dielectric	-0.02710914Eh
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	-1817.03428896	Eh
Nuclear Repulsion	2238.46041223	Eh
Electronic Energy	-4055.49470120	Eh
One Electron Energy	-6942.72967123	Eh
Two Electron Energy	2887.23497003	Eh
Potential Energy	-3628.96675426	Eh
Kinetic Energy	1811.93246530	Eh
Virial Ratio	2.00281568
Dispersion correction	-0.024232899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.39808	24.29847	-2.09962
y	9.64897	-8.98720	0.66177
z	-9.35191	8.10757	-1.24433
μ [Debye]			6.42763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03428896	Eh
Final Single Point Energy	-1817.05852186
CPCM Dielectric	-0.02710914	Eh
Nuclear Repulsion	2238.46041223	Eh
Dispersion correction	-0.024232899	Eh

Report data

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