propiconazole_RS_CONF95_water

Title:	propiconazole_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206857
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_CONF95_water
Cl	1.718401	2.272083	1.161758
Cl	5.653088	-0.955242	-0.409493
O	-1.003303	-0.936414	-0.484911
O	-0.672490	0.549350	1.171568
N	-2.009847	1.590181	-1.169857
N	-2.559734	2.489288	-0.348996
N	-4.148619	1.411566	-1.511625
C	-0.272030	0.197594	-0.125375
C	-1.600136	-1.503073	0.679912
C	-1.749732	-0.281409	1.568155
C	-2.898910	-2.185267	0.312013
C	-0.603312	1.295121	-1.150032
C	1.227358	-0.077364	-0.152082
C	-3.603088	-2.782684	1.524946
C	2.173793	0.792909	0.387329
C	1.702177	-1.222889	-0.783165
C	-4.923932	-3.436668	1.150154
C	3.533472	0.529442	0.316303
C	3.053889	-1.510576	-0.868904
C	-2.967949	0.949164	-1.841856
C	3.960517	-0.626082	-0.313419
C	-3.836057	2.345772	-0.593128
H	-0.908910	-2.224335	1.134482
H	-2.712948	0.220204	1.410896
H	-1.648222	-0.507313	2.629237
H	-2.698623	-2.976223	-0.415854
H	-3.558252	-1.461479	-0.177455
H	-0.303583	0.961233	-2.142800
H	-0.061864	2.212713	-0.934615
H	-3.788657	-2.005621	2.272427
H	-2.949925	-3.517887	2.002945
H	1.000803	-1.916212	-1.224275
H	-5.613170	-2.711221	0.714420
H	-4.779543	-4.233916	0.418910
H	-5.413374	-3.873013	2.021191
H	4.245252	1.220684	0.745541
H	3.387766	-2.410665	-1.365387
H	-2.761735	0.182165	-2.570688
H	-4.577522	2.948250	-0.092644

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	1.730629
Cl2	C21	1.726955
O3	C9	1.426227
O3	C8	1.396424
O4	C10	1.417001
O4	C8	1.402199
N5	C12	1.437287
N5	N6	1.335882
N5	C20	1.334333
N6	C22	1.307363
N7	C22	1.346875
N7	C20	1.310286
C8	C12	1.537607
C8	C13	1.524624
C9	C10	1.517833
C9	C11	1.512466
C9	H23	1.097564
C10	H24	1.097329
C10	H25	1.089602
C11	C14	1.524461
C11	H27	1.094614
C11	H26	1.093397
C12	H28	1.089453
C12	H29	1.086989
C13	C15	1.394302
C13	C16	1.391383
C14	C17	1.520787
C14	H30	1.094071
C14	H31	1.093448
C15	C18	1.386790
C16	C19	1.384644
C16	H32	1.080370
C17	H33	1.091415
C17	H34	1.091408
C17	H35	1.090255
C18	C21	1.383529
C18	H36	1.081060
C19	C21	1.383065
C19	H37	1.080800
C20	H38	1.077965
C22	H39	1.078533

Solvation input


CPCM Dielectric	-0.02790485Eh
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	-1817.03657695	Eh
Nuclear Repulsion	2150.93904052	Eh
Electronic Energy	-3967.97561748	Eh
One Electron Energy	-6767.31992454	Eh
Two Electron Energy	2799.34430706	Eh
Potential Energy	-3628.96715685	Eh
Kinetic Energy	1811.93057989	Eh
Virial Ratio	2.00281799
Dispersion correction	-0.021725985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.95477	41.32909	0.37431
y	-20.86092	19.02637	-1.83455
z	3.09751	-3.39197	-0.29445
μ [Debye]			4.81761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03657695	Eh
Final Single Point Energy	-1817.05830294
CPCM Dielectric	-0.02790485	Eh
Nuclear Repulsion	2150.93904052	Eh
Dispersion correction	-0.021725985	Eh

Report data

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