propiconazole_RS_CONF75_water

Title:	propiconazole_RS_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206871
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_RS_CONF75_water
Cl	1.789544	2.348314	0.785134
Cl	5.471750	-1.342656	-0.311255
O	-1.167278	-0.920126	-0.192450
O	-0.667507	0.772507	1.203242
N	-2.059942	1.658210	-1.058638
N	-3.113807	0.993947	-1.541964
N	-3.787800	2.729645	-0.288034
C	-0.363751	0.207239	-0.046800
C	-1.684349	-1.297530	1.080363
C	-1.721807	0.036114	1.802401
C	-3.033181	-1.958785	0.917722
C	-0.712543	1.172589	-1.191253
C	1.117027	-0.152713	-0.098191
C	-2.981435	-3.299420	0.196939
C	2.132023	0.734713	0.256864
C	1.500975	-1.415879	-0.536253
C	-4.357580	-3.932929	0.068172
C	3.470539	0.378855	0.194823
C	2.829726	-1.799492	-0.606834
C	-2.478870	2.676416	-0.304452
C	3.805791	-0.892868	-0.235549
C	-4.119030	1.674074	-1.057714
H	-0.983814	-1.981821	1.577010
H	-2.682704	0.545832	1.664099
H	-1.532259	-0.055990	2.871616
H	-3.702983	-1.270810	0.392006
H	-3.453526	-2.100324	1.918209
H	-0.610535	0.664735	-2.148742
H	-0.040438	2.028110	-1.204418
H	-2.314177	-3.976041	0.738163
H	-2.548020	-3.170273	-0.797486
H	0.744708	-2.129071	-0.830750
H	-5.036111	-3.293524	-0.498939
H	-4.307539	-4.893972	-0.444475
H	-4.809769	-4.104916	1.046325
H	4.236640	1.086125	0.480307
H	3.091278	-2.791843	-0.945909
H	-1.805247	3.357646	0.190127
H	-5.140011	1.403173	-1.275933

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	1.732071
Cl2	C21	1.727270
O3	C9	1.424728
O3	C8	1.392057
O4	C10	1.418737
O4	C8	1.405134
N5	C12	1.438367
N5	N6	1.336219
N5	C20	1.334556
N6	C22	1.306730
N7	C22	1.347721
N7	C20	1.310115
C8	C12	1.537312
C8	C13	1.524766
C9	C10	1.517020
C9	C11	1.510979
C9	H23	1.098026
C10	H24	1.096478
C10	H25	1.089785
C11	C14	1.522993
C11	H26	1.094679
C11	H27	1.094394
C12	H28	1.088626
C12	H29	1.088032
C13	C15	1.394204
C13	C16	1.391008
C14	C17	1.520424
C14	H30	1.093605
C14	H31	1.092432
C15	C18	1.386401
C16	C19	1.384818
C16	H32	1.080422
C17	H33	1.091264
C17	H35	1.091255
C17	H34	1.090374
C18	C21	1.383797
C18	H36	1.081038
C19	C21	1.382940
C19	H37	1.080806
C20	H38	1.078170
C22	H39	1.078614

Solvation input


CPCM Dielectric	-0.02581055Eh
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	-1817.03570733	Eh
Nuclear Repulsion	2160.94686441	Eh
Electronic Energy	-3977.98257174	Eh
One Electron Energy	-6787.28917671	Eh
Two Electron Energy	2809.30660497	Eh
Potential Energy	-3628.97355920	Eh
Kinetic Energy	1811.93785187	Eh
Virial Ratio	2.00281348
Dispersion correction	-0.021935052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.50313	39.09641	0.59328
y	-20.46620	19.30159	-1.16461
z	1.90390	-1.48324	0.42066
μ [Debye]			3.49000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03570733	Eh
Final Single Point Energy	-1817.05764238
CPCM Dielectric	-0.02581055	Eh
Nuclear Repulsion	2160.94686441	Eh
Dispersion correction	-0.021935052	Eh

Report data

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