propiconazole_RS_CONF201_water

Title:	propiconazole_RS_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206948
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_CONF201_water
Cl	1.102873	0.032499	-2.410438
Cl	5.718462	-0.491883	0.199671
O	-0.966545	-0.558548	-0.396000
O	-0.735260	0.164974	1.706258
N	-1.965627	2.045082	-0.189618
N	-2.764997	2.420802	0.812130
N	-3.951600	2.110812	-1.068894
C	-0.267214	0.351443	0.406165
C	-1.643574	-1.510472	0.430481
C	-1.072088	-1.209115	1.810184
C	-3.150412	-1.321056	0.342561
C	-0.561695	1.795628	-0.017818
C	1.240233	0.110142	0.321589
C	-3.940381	-2.463460	0.978085
C	1.922327	-0.035692	-0.885490
C	1.998508	0.075786	1.487734
C	-3.894316	-3.761663	0.183732
C	3.295818	-0.219923	-0.933055
C	3.369855	-0.114531	1.471398
C	-2.687801	1.849731	-1.293472
C	4.007456	-0.261867	0.252982
C	-3.938547	2.446824	0.235201
H	-1.358340	-2.511037	0.096726
H	-1.786811	-1.330553	2.623136
H	-0.189645	-1.819412	2.029180
H	-3.438026	-1.225642	-0.708327
H	-3.418519	-0.378381	0.829118
H	-0.066097	2.023008	-0.959180
H	-0.164214	2.483821	0.726242
H	-4.980511	-2.146276	1.077794
H	-3.588648	-2.643242	1.998872
H	1.510082	0.201156	2.443710
H	-2.885074	-4.168575	0.106948
H	-4.513898	-4.527905	0.651120
H	-4.266808	-3.612937	-0.831478
H	3.799200	-0.326280	-1.883727
H	3.925328	-0.142853	2.398015
H	-2.253115	1.543431	-2.231683
H	-4.826129	2.732684	0.777352

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	1.732519
Cl2	C21	1.727221
O3	C9	1.430943
O3	C8	1.400220
O4	C10	1.418582
O4	C8	1.394303
N5	C12	1.436234
N5	N6	1.335536
N5	C20	1.333488
N6	C22	1.307954
N7	C22	1.346751
N7	C20	1.309880
C8	C12	1.533672
C8	C13	1.528979
C9	C10	1.523480
C9	C11	1.521239
C9	H23	1.092649
C10	H25	1.095047
C10	H24	1.089251
C11	C14	1.527426
C11	H27	1.094192
C11	H26	1.093705
C12	H29	1.088681
C12	H28	1.087879
C13	C15	1.394116
C13	C16	1.391422
C14	C17	1.522646
C14	H31	1.094552
C14	H30	1.091979
C15	C18	1.386608
C16	C19	1.384587
C16	H32	1.080818
C17	H35	1.091568
C17	H33	1.090891
C17	H34	1.090624
C18	C21	1.383789
C18	H36	1.080964
C19	C21	1.383033
C19	H37	1.080727
C20	H38	1.078430
C22	H39	1.078631

Solvation input


CPCM Dielectric	-0.02751511Eh
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	-1817.03452970	Eh
Nuclear Repulsion	2170.34925726	Eh
Electronic Energy	-3987.38378696	Eh
One Electron Energy	-6806.05349882	Eh
Two Electron Energy	2818.66971186	Eh
Potential Energy	-3628.95454278	Eh
Kinetic Energy	1811.92001308	Eh
Virial Ratio	2.00282271
Dispersion correction	-0.022375548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.98133	36.94469	0.96336
y	-14.31143	13.18695	-1.12448
z	11.44275	-10.69620	0.74655
μ [Debye]			4.21499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0345297	Eh
Final Single Point Energy	-1817.05690525
CPCM Dielectric	-0.02751511	Eh
Nuclear Repulsion	2170.34925726	Eh
Dispersion correction	-0.022375548	Eh

Report data

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