propiconazole_RR_CONF212_water

Title:	propiconazole_RR_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207148
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_CONF212_water
Cl	0.505637	-1.317544	2.347898
Cl	1.605968	-5.382098	-0.915326
O	-0.816828	0.658623	0.624079
O	-0.078422	1.036659	-1.464591
N	1.268793	2.615242	0.437089
N	0.800077	3.108998	1.586942
N	0.826285	4.699027	0.001733
C	0.272159	0.473176	-0.231368
C	-1.795706	1.484397	-0.004014
C	-1.477623	1.263907	-1.473546
C	-3.178196	1.059333	0.457447
C	1.527675	1.211197	0.258558
C	0.580144	-1.013773	-0.369982
C	-4.262489	2.104541	0.213438
C	0.702563	-1.873727	0.720418
C	0.801927	-1.552760	-1.633186
C	-4.484324	2.482549	-1.243827
C	1.012700	-3.216204	0.562346
C	1.115845	-2.888333	-1.820464
C	1.262081	3.568414	-0.496462
C	1.214497	-3.711560	-0.713575
C	0.556413	4.354525	1.275571
H	-1.626832	2.534179	0.274482
H	-2.014224	0.396468	-1.875770
H	-1.677885	2.126875	-2.105079
H	-3.130208	0.864739	1.531483
H	-3.449667	0.113187	-0.021068
H	2.326157	1.091578	-0.474381
H	1.884309	0.806060	1.202864
H	-4.028929	3.003969	0.790203
H	-5.196623	1.717228	0.626365
H	0.731954	-0.917994	-2.504373
H	-5.358208	3.126324	-1.346243
H	-3.639927	3.031352	-1.662287
H	-4.652630	1.602534	-1.866853
H	1.097885	-3.861289	1.425475
H	1.279499	-3.272054	-2.817240
H	1.601388	3.404200	-1.506177
H	0.173460	5.051482	2.004307

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	1.731130
Cl2	C21	1.727614
O3	C9	1.426396
O3	C8	1.397166
O4	C10	1.417563
O4	C8	1.400450
N5	C12	1.438831
N5	N6	1.336283
N5	C20	1.334204
N6	C22	1.306775
N7	C22	1.346913
N7	C20	1.310115
C8	C12	1.536562
C8	C13	1.524823
C9	C10	1.519644
C9	C11	1.518191
C9	H23	1.099145
C10	H24	1.096438
C10	H25	1.087958
C11	C14	1.525677
C11	H27	1.094470
C11	H26	1.092576
C12	H28	1.090450
C12	H29	1.087675
C13	C15	1.394087
C13	C16	1.391179
C14	C17	1.521750
C14	H30	1.093700
C14	H31	1.092303
C15	C18	1.386873
C16	C19	1.384692
C16	H32	1.080181
C17	H35	1.091290
C17	H34	1.090550
C17	H33	1.090233
C18	C21	1.383501
C18	H36	1.080918
C19	C21	1.382982
C19	H37	1.080549
C20	H38	1.077785
C22	H39	1.078637

Solvation input


CPCM Dielectric	-0.02710314Eh
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	-1817.03355090	Eh
Nuclear Repulsion	2165.54596580	Eh
Electronic Energy	-3982.57951670	Eh
One Electron Energy	-6796.60689045	Eh
Two Electron Energy	2814.02737374	Eh
Potential Energy	-3628.96584569	Eh
Kinetic Energy	1811.93229479	Eh
Virial Ratio	2.00281537
Dispersion correction	-0.021919161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97530	26.54116	-0.43414
y	28.54531	-29.18126	-0.63595
z	-9.86180	8.31377	-1.54803
μ [Debye]			4.39466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0335509	Eh
Final Single Point Energy	-1817.05547006
CPCM Dielectric	-0.02710314	Eh
Nuclear Repulsion	2165.5459658	Eh
Dispersion correction	-0.021919161	Eh

Report data

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