propiconazole_RR_CONF63_water

Title:	propiconazole_RR_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207112
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_CONF63_water
Cl	-0.719541	-0.675835	2.366578
Cl	2.147037	-4.055538	-0.583958
O	-1.898082	1.259278	0.429839
O	-0.674254	1.884301	-1.352238
N	1.627605	2.164097	0.560305
N	2.148735	2.751711	-0.519542
N	3.682633	1.457304	0.486556
C	-0.595696	1.311775	-0.074662
C	-2.811087	1.375330	-0.660436
C	-2.020192	2.255485	-1.612449
C	-3.196360	0.026858	-1.249532
C	0.222105	2.221143	0.862243
C	0.053384	-0.066707	-0.189531
C	-3.821592	-0.941959	-0.251305
C	0.051914	-0.996662	0.848169
C	0.745453	-0.412075	-1.347253
C	-5.174158	-0.486730	0.279001
C	0.685947	-2.225162	0.735727
C	1.392027	-1.627832	-1.485771
C	2.547500	1.386099	1.134322
C	1.352017	-2.529095	-0.437530
C	3.375927	2.301674	-0.515792
H	-3.692817	1.895615	-0.282653
H	-2.242208	2.069023	-2.663452
H	-2.175748	3.318336	-1.405306
H	-2.322211	-0.438470	-1.715060
H	-3.903898	0.219328	-2.062228
H	0.093120	1.916568	1.898944
H	-0.128289	3.249004	0.774601
H	-3.134027	-1.109519	0.581073
H	-3.939976	-1.910422	-0.742638
H	0.783291	0.282544	-2.172929
H	-5.599486	-1.227384	0.957092
H	-5.108928	0.451697	0.831881
H	-5.887018	-0.338969	-0.534810
H	0.662208	-2.928221	1.556622
H	1.918169	-1.860915	-2.400624
H	2.356460	0.811418	2.026974
H	4.088135	2.605373	-1.266776

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	1.733101
Cl2	C21	1.727289
O3	C9	1.426796
O3	C8	1.397672
O4	C10	1.420224
O4	C8	1.402197
N5	C12	1.438698
N5	N6	1.335266
N5	C20	1.334535
N6	C22	1.307114
N7	C22	1.346005
N7	C20	1.308892
C8	C12	1.540630
C8	C13	1.527977
C9	C11	1.521133
C9	C10	1.518722
C9	H23	1.091267
C10	H25	1.093964
C10	H24	1.090260
C11	C14	1.525116
C11	H27	1.094591
C11	H26	1.094250
C12	H29	1.089475
C12	H28	1.088187
C13	C15	1.393427
C13	C16	1.392321
C14	C17	1.522463
C14	H30	1.092554
C14	H31	1.092403
C15	C18	1.387030
C16	C19	1.383947
C16	H32	1.079661
C17	H35	1.091921
C17	H34	1.091135
C17	H33	1.090541
C18	C21	1.382952
C18	H36	1.081075
C19	C21	1.382999
C19	H37	1.080791
C20	H38	1.078695
C22	H39	1.078634

Solvation input


CPCM Dielectric	-0.02817884Eh
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	-1817.03223895	Eh
Nuclear Repulsion	2237.00658173	Eh
Electronic Energy	-4054.03882068	Eh
One Electron Energy	-6939.79777655	Eh
Two Electron Energy	2885.75895587	Eh
Potential Energy	-3628.96884910	Eh
Kinetic Energy	1811.93661016	Eh
Virial Ratio	2.00281226
Dispersion correction	-0.024361122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.36493	26.17691	-2.18802
y	13.08159	-12.75133	0.33026
z	-8.67313	8.37197	-0.30116
μ [Debye]			5.67636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03223895	Eh
Final Single Point Energy	-1817.05660007
CPCM Dielectric	-0.02817884	Eh
Nuclear Repulsion	2237.00658173	Eh
Dispersion correction	-0.024361122	Eh

Report data

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