metconazole_cis_CONF23_water

Title:	metconazole_cis_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465557
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_CONF23_water
Cl	-4.609237	4.540523	-1.667282
O	1.191311	-1.011419	1.877724
N	1.554038	-3.388195	0.378124
N	1.850425	-3.674128	1.648878
N	2.862397	-5.142535	0.401259
C	1.214427	-0.918263	0.462591
C	2.610840	-0.469928	-0.063348
C	0.267612	0.195722	-0.042875
C	2.565376	1.041095	0.228423
C	1.111311	1.485171	0.010922
C	0.709741	-2.270600	-0.025994
C	-1.057481	0.296325	0.714233
C	2.738497	-0.690858	-1.572875
C	3.809671	-1.117084	0.625851
C	-1.952671	1.352051	0.127119
C	2.177309	-4.295808	-0.353464
C	-2.175257	2.554703	0.790294
C	-2.569622	1.160085	-1.107915
C	-2.987741	3.541552	0.248439
C	-3.383124	2.132641	-1.667611
C	2.649154	-4.724298	1.637869
C	-3.586450	3.319329	-0.979591
H	0.031524	-0.028786	-1.087278
H	3.273596	1.579535	-0.402927
H	2.874839	1.234229	1.260257
H	0.780744	2.134871	0.823515
H	0.994555	2.057981	-0.908584
H	0.665253	-2.310808	-1.110874
H	-0.294734	-2.465256	0.352420
H	-0.871081	0.531360	1.763285
H	-1.577333	-0.665441	0.688470
H	3.670959	-0.245167	-1.922783
H	2.774934	-1.749305	-1.836856
H	1.930223	-0.233623	-2.145178
H	3.753262	-1.065387	1.713203
H	3.957154	-2.159692	0.338866
H	4.717621	-0.587236	0.330779
H	1.626834	-0.246318	2.272027
H	2.106094	-4.314042	-1.429104
H	-1.710134	2.730274	1.752710
H	-2.418336	0.232110	-1.646798
H	-3.149372	4.467925	0.783085
H	-3.855213	1.963495	-2.626021
H	3.048146	-5.155378	2.541360
H	1.558753	-3.055579	2.402507

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	1.735029
O2	H38	0.964642
O2	C6	1.418384
N3	C16	1.321911
N3	N4	1.335821
N3	C11	1.457795
N4	C21	1.319449
N4	H45	1.017660
N5	C21	1.322724
N5	C16	1.325103
C6	C7	1.558071
C6	C11	1.523889
C6	C8	1.546906
C7	C9	1.539606
C7	C13	1.530940
C7	C14	1.526762
C8	C10	1.541882
C8	H23	1.094038
C8	C12	1.529446
C9	H25	1.094417
C9	H24	1.090915
C9	C10	1.535843
C10	H27	1.089603
C10	H26	1.091646
C11	H29	1.090898
C11	H28	1.086536
C12	H30	1.091099
C12	C15	1.503538
C12	H31	1.093574
C13	H32	1.091129
C13	H34	1.090826
C13	H33	1.091478
C14	H35	1.090041
C14	H36	1.091395
C14	H37	1.091870
C15	C18	1.393839
C15	C17	1.391301
C16	H39	1.078149
C17	C19	1.388383
C17	H40	1.083240
C18	H41	1.083707
C18	C20	1.385969
C19	H42	1.081729
C19	C22	1.384158
C20	C22	1.386702
C20	H43	1.081678
C21	H44	1.077646

Solvation input


CPCM Dielectric	-0.11997552Eh
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	-1361.29238053	Eh
Nuclear Repulsion	1973.12968644	Eh
Electronic Energy	-3334.42206697	Eh
One Electron Energy	-5755.97361188	Eh
Two Electron Energy	2421.55154491	Eh
Potential Energy	-2717.73950890	Eh
Kinetic Energy	1356.44712837	Eh
Virial Ratio	2.00357202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.07773	-25.33181	3.74592
y	-12.91827	7.55404	-5.36423
z	4.36792	-2.37919	1.98873
μ [Debye]			17.38150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29238053	Eh
Dispersion correction	-0.02606247	Eh
Final Single Point Energy	-1361.318443	Eh
CPCM Dielectric	-0.11997552	Eh
Nuclear Repulsion	1973.12968644	Eh

Report data

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