propiconazole_RR_CONF41_water

Title:	propiconazole_RR_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207127
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_CONF41_water
Cl	1.253022	0.829630	-2.799039
Cl	2.043340	-4.000308	-0.697067
O	-1.663926	1.359955	0.601417
O	-1.220023	1.848242	-1.525123
N	1.297752	1.992949	1.091093
N	0.912050	1.773971	2.350691
N	2.980365	0.968103	2.009362
C	-0.627975	1.417486	-0.336903
C	-2.904360	1.158766	-0.086333
C	-2.501119	1.246939	-1.560099
C	-3.571750	-0.151791	0.277172
C	0.393460	2.483858	0.086645
C	0.036678	0.045330	-0.476889
C	-3.923543	-0.284305	1.752375
C	0.881471	-0.292189	-1.532082
C	-0.133545	-0.905166	0.525927
C	-4.619810	-1.601029	2.058974
C	1.498376	-1.531973	-1.611943
C	0.473519	-2.147851	0.477393
C	2.519743	1.492893	0.902195
C	1.281763	-2.452746	-0.602758
C	1.953173	1.166053	2.856392
H	-3.561951	1.989688	0.187333
H	-2.457487	0.255657	-2.026588
H	-3.167510	1.875139	-2.148598
H	-2.940167	-0.989354	-0.035895
H	-4.486088	-0.221530	-0.321822
H	-0.126998	3.365040	0.459406
H	0.989042	2.789252	-0.771640
H	-4.565613	0.549766	2.050359
H	-3.017526	-0.204938	2.358768
H	-0.758684	-0.674269	1.376203
H	-3.987707	-2.452505	1.799893
H	-4.865174	-1.684936	3.118139
H	-5.550012	-1.699432	1.496522
H	2.142852	-1.767920	-2.447106
H	0.313459	-2.860924	1.273700
H	3.038413	1.552129	-0.042134
H	1.976631	0.857346	3.889671

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	1.732544
Cl2	C21	1.727380
O3	C9	1.432534
O3	C8	1.398910
O4	C10	1.415626
O4	C8	1.395686
N5	C12	1.437933
N5	N6	1.335404
N5	C20	1.333792
N6	C22	1.307377
N7	C22	1.346019
N7	C20	1.308968
C8	C12	1.536187
C8	C13	1.531069
C9	C10	1.530478
C9	C11	1.514960
C9	H23	1.094418
C10	H24	1.096429
C10	H25	1.088597
C11	C14	1.522348
C11	H27	1.095295
C11	H26	1.094724
C12	H28	1.089178
C12	H29	1.088410
C13	C15	1.393207
C13	C16	1.392142
C14	C17	1.520708
C14	H30	1.093948
C14	H31	1.093105
C15	C18	1.387088
C16	C19	1.383889
C16	H32	1.080315
C17	H33	1.091645
C17	H35	1.091472
C17	H34	1.090447
C18	C21	1.383184
C18	H36	1.080980
C19	C21	1.383093
C19	H37	1.080832
C20	H38	1.079020
C22	H39	1.078664

Solvation input


CPCM Dielectric	-0.02840700Eh
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	-1817.03366941	Eh
Nuclear Repulsion	2224.69975434	Eh
Electronic Energy	-4041.73342375	Eh
One Electron Energy	-6915.05107379	Eh
Two Electron Energy	2873.31765004	Eh
Potential Energy	-3628.97437896	Eh
Kinetic Energy	1811.94070955	Eh
Virial Ratio	2.00281078
Dispersion correction	-0.023760956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.58862	31.76193	-1.82669
y	4.90124	-4.71216	0.18908
z	15.04346	-16.05986	-1.01640
μ [Debye]			5.33512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03366941	Eh
Final Single Point Energy	-1817.05743037
CPCM Dielectric	-0.028407	Eh
Nuclear Repulsion	2224.69975434	Eh
Dispersion correction	-0.023760956	Eh

Report data

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