propiconazole_RS_CONF97_water

Title:	propiconazole_RS_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206855
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_CONF97_water
Cl	1.719323	2.382898	0.851990
Cl	5.539042	-1.053678	-0.539218
O	-1.098363	-1.029947	-0.065206
O	-0.678928	0.679998	1.302781
N	-2.197967	1.417050	-0.982653
N	-3.088388	0.804203	-1.766879
N	-4.127935	2.157246	-0.310623
C	-0.360180	0.148787	0.054748
C	-1.508611	-1.479120	1.229901
C	-0.886035	-0.430595	2.155386
C	-3.022718	-1.560067	1.334291
C	-0.791933	1.120328	-1.047357
C	1.138474	-0.132978	-0.066175
C	-3.677206	-2.737203	0.617807
C	2.118574	0.805153	0.258577
C	1.573646	-1.365043	-0.544061
C	-3.511505	-2.775377	-0.894452
C	3.470379	0.531207	0.116592
C	2.916885	-1.668185	-0.691122
C	-2.832343	2.209622	-0.116940
C	3.856807	-0.709564	-0.358760
C	-4.223982	1.278118	-1.327111
H	-1.071763	-2.464964	1.418737
H	-1.541838	-0.125407	2.969680
H	0.058956	-0.779713	2.584679
H	-3.460489	-0.614829	0.996585
H	-3.263516	-1.644840	2.397817
H	-0.581100	0.685904	-2.022233
H	-0.231104	2.050520	-0.978968
H	-4.743957	-2.713360	0.855349
H	-3.299050	-3.669087	1.049525
H	0.844822	-2.116768	-0.810741
H	-3.798852	-1.827856	-1.351142
H	-2.484097	-2.983597	-1.191987
H	-4.137373	-3.557907	-1.326165
H	4.207872	1.278038	0.375771
H	3.217984	-2.638625	-1.059558
H	-2.322158	2.819310	0.610842
H	-5.164856	0.985183	-1.765850

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	1.732287
Cl2	C21	1.726527
O3	C9	1.430861
O3	C8	1.395965
O4	C10	1.415361
O4	C8	1.393331
N5	C12	1.438458
N5	N6	1.335456
N5	C20	1.334190
N6	C22	1.306738
N7	C22	1.347345
N7	C20	1.311036
C8	C12	1.531319
C8	C13	1.529699
C9	C10	1.530859
C9	C11	1.519858
C9	H23	1.094707
C10	H25	1.095073
C10	H24	1.089170
C11	C14	1.525566
C11	H26	1.095063
C11	H27	1.093736
C12	H29	1.088331
C12	H28	1.087915
C13	C15	1.395045
C13	C16	1.391307
C14	C17	1.521789
C14	H31	1.094436
C14	H30	1.093139
C15	C18	1.386572
C16	C19	1.384851
C16	H32	1.080460
C17	H35	1.091073
C17	H33	1.090381
C17	H34	1.089702
C18	C21	1.383763
C18	H36	1.081123
C19	C21	1.383066
C19	H37	1.080814
C20	H38	1.077810
C22	H39	1.078678

Solvation input


CPCM Dielectric	-0.02533885Eh
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	-1817.03214629	Eh
Nuclear Repulsion	2186.01207331	Eh
Electronic Energy	-4003.04421960	Eh
One Electron Energy	-6837.34269739	Eh
Two Electron Energy	2834.29847779	Eh
Potential Energy	-3628.96256546	Eh
Kinetic Energy	1811.93041917	Eh
Virial Ratio	2.00281563
Dispersion correction	-0.023396519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.87778	36.92507	1.04729
y	-18.17373	17.06610	-1.10764
z	2.18470	-1.32114	0.86356
μ [Debye]			4.45316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03214629	Eh
Final Single Point Energy	-1817.05554281
CPCM Dielectric	-0.02533885	Eh
Nuclear Repulsion	2186.01207331	Eh
Dispersion correction	-0.023396519	Eh

Report data

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