metconazole_cis_CONF2_water

Title:	metconazole_cis_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465576
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF2_water
Cl	-5.088088	0.726941	0.139982
O	1.507731	0.365271	1.463525
N	0.247232	-1.768472	0.155221
N	-0.320065	-2.210020	-0.983733
N	-1.829083	-1.846973	0.538864
C	2.137915	-0.147135	0.309465
C	3.703539	-0.068262	0.432260
C	1.777644	0.665944	-0.985910
C	4.001976	1.272324	-0.242526
C	3.114883	1.260528	-1.476799
C	1.690710	-1.605538	0.250127
C	0.767986	1.810152	-0.787762
C	4.409383	-1.189333	-0.341758
C	4.195565	-0.114241	1.874261
C	-0.668784	1.458842	-0.509308
C	-0.658145	-1.534585	1.078195
C	-1.274872	1.750861	0.710973
C	-1.465393	0.919484	-1.518235
C	-2.628178	1.528154	0.921453
C	-2.820745	0.691865	-1.330297
C	-1.589357	-2.241832	-0.733224
C	-3.392373	1.002287	-0.107060
H	1.371032	-0.008419	-1.744522
H	5.063228	1.394329	-0.467971
H	3.717426	2.098925	0.418259
H	2.982362	2.253098	-1.909793
H	3.554097	0.637076	-2.256925
H	2.025329	-2.144378	1.137537
H	2.095001	-2.107024	-0.622707
H	0.777840	2.376622	-1.722340
H	1.127702	2.510359	-0.029008
H	4.289640	-2.159486	0.143471
H	4.067845	-1.293141	-1.372512
H	5.480115	-0.981238	-0.376435
H	3.887072	-1.029615	2.383863
H	5.286960	-0.090987	1.888382
H	3.852129	0.734744	2.465479
H	1.755481	1.288140	1.590287
H	-0.494698	-1.205311	2.089721
H	-0.689163	2.182621	1.512702
H	-1.028482	0.692154	-2.483459
H	-3.076855	1.770538	1.875419
H	-3.420070	0.281680	-2.132003
H	-2.356212	-2.550117	-1.423026
H	-2.731892	-1.757495	0.990670

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.735596
O2	H38	0.963917
O2	C6	1.411222
N3	C16	1.313884
N3	N4	1.346851
N3	C11	1.455742
N4	C21	1.294167
N5	C21	1.353363
N5	C16	1.326484
N5	H45	1.013508
C6	C7	1.572412
C6	C11	1.526582
C6	C8	1.571270
C7	C9	1.530219
C7	C14	1.524326
C7	C13	1.534314
C8	H23	1.093431
C8	C10	1.543603
C8	C12	1.538793
C9	H25	1.095844
C9	C10	1.520034
C9	H24	1.091772
C10	H27	1.090962
C10	H26	1.090982
C11	H28	1.090786
C11	H29	1.084794
C12	H31	1.093340
C12	C15	1.505079
C12	H30	1.092896
C13	H32	1.091321
C13	H34	1.091317
C13	H33	1.090815
C14	H35	1.092141
C14	H36	1.091734
C14	H37	1.090075
C15	C18	1.394068
C15	C17	1.393450
C16	H39	1.076253
C17	H40	1.082701
C17	C19	1.387565
C18	H41	1.083618
C18	C20	1.387123
C19	H42	1.081717
C19	C22	1.385052
C20	H43	1.081746
C20	C22	1.385435
C21	H44	1.076538

Solvation input


CPCM Dielectric	-0.10921924Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1361.29580141	Eh
Nuclear Repulsion	2110.62421967	Eh
Electronic Energy	-3471.92002108	Eh
One Electron Energy	-6030.53541061	Eh
Two Electron Energy	2558.61538953	Eh
Potential Energy	-2717.74622995	Eh
Kinetic Energy	1356.45042854	Eh
Virial Ratio	2.00357210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.64539	-42.57618	0.06920
y	0.54262	-2.73822	-2.19560
z	0.12011	0.96794	1.08805
μ [Debye]			6.23093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29580141	Eh
Dispersion correction	-0.03034653	Eh
Final Single Point Energy	-1361.32614794	Eh
CPCM Dielectric	-0.10921924	Eh
Nuclear Repulsion	2110.62421967	Eh

Report data

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