metconazole_cis_CONF5_water

Title:	metconazole_cis_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466593
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_CONF5_water
Cl	-4.994043	0.411725	0.113985
O	1.451959	0.510136	1.385470
N	0.268395	-1.739230	0.204042
N	-0.615968	-1.303520	1.106037
N	-1.673031	-2.653268	-0.236092
C	2.125365	-0.045970	0.273184
C	3.684209	0.056426	0.442007
C	1.802788	0.693523	-1.072989
C	3.986973	1.373421	-0.274866
C	3.144629	1.298944	-1.538207
C	1.707043	-1.511944	0.274655
C	0.760531	1.818309	-0.974154
C	4.422433	-1.084249	-0.271286
C	4.130034	0.068036	1.899341
C	-0.657771	1.429945	-0.666876
C	-0.402790	-2.554631	-0.593659
C	-1.317285	1.917538	0.458592
C	-1.374831	0.621873	-1.546914
C	-2.648580	1.615810	0.706788
C	-2.706597	0.310441	-1.318989
C	-1.779123	-1.851595	0.812210
C	-3.333555	0.812593	-0.189344
H	1.444641	-0.033331	-1.807660
H	5.053610	1.503114	-0.467612
H	3.667205	2.220057	0.342938
H	3.005272	2.273477	-2.008362
H	3.623849	0.660350	-2.281439
H	2.070627	-2.016178	1.172093
H	2.107565	-2.032076	-0.590349
H	0.759393	2.310325	-1.950385
H	1.095063	2.585077	-0.269873
H	4.108102	-1.228778	-1.305721
H	5.491080	-0.863920	-0.286665
H	4.302089	-2.037537	0.246080
H	3.755802	0.932036	2.448265
H	3.817058	-0.833155	2.431144
H	5.219955	0.106389	1.946929
H	1.646810	1.451137	1.460077
H	0.072246	-3.072708	-1.411496
H	-0.787908	2.554414	1.156735
H	-0.893108	0.232499	-2.436201
H	-3.140313	2.004777	1.588252
H	-3.246042	-0.316144	-2.016217
H	-2.668321	-1.662049	1.391056
H	-0.363854	-0.593622	1.789358

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	1.734913
O2	H38	0.963855
O2	C6	1.414182
N3	N4	1.336240
N3	C16	1.323516
N3	C11	1.458202
N4	H45	1.017076
N4	C21	1.318958
N5	C21	1.323961
N5	C16	1.323290
C6	C7	1.571299
C6	C11	1.524492
C6	C8	1.569423
C7	C14	1.524046
C7	C13	1.534569
C7	C9	1.529722
C8	H23	1.093768
C8	C10	1.543859
C8	C12	1.536623
C9	H25	1.095776
C9	C10	1.520237
C9	H24	1.091644
C10	H27	1.090801
C10	H26	1.090954
C11	H28	1.091714
C11	H29	1.085904
C12	H30	1.093210
C12	H31	1.093552
C12	C15	1.502274
C13	H34	1.091287
C13	H33	1.091232
C13	H32	1.090756
C14	H37	1.091633
C14	H36	1.092206
C14	H35	1.089891
C15	C18	1.393421
C15	C17	1.392618
C16	H39	1.078388
C17	H40	1.083169
C17	C19	1.387439
C18	H41	1.083744
C18	C20	1.386557
C19	C22	1.384702
C19	H42	1.081700
C20	H43	1.081544
C20	C22	1.386121
C21	H44	1.077805

Solvation input


CPCM Dielectric	-0.11264605Eh
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	-1361.28728057	Eh
Nuclear Repulsion	2116.22064906	Eh
Electronic Energy	-3477.50792962	Eh
One Electron Energy	-6040.50919313	Eh
Two Electron Energy	2563.00126350	Eh
Potential Energy	-2717.74274511	Eh
Kinetic Energy	1356.45546455	Eh
Virial Ratio	2.00356209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.56307	-41.89964	2.66344
y	2.88019	-4.22914	-1.34895
z	-0.76698	1.54385	0.77687
μ [Debye]			7.84139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.28728057	Eh
Dispersion correction	-0.0304388	Eh
Final Single Point Energy	-1361.31771937	Eh
CPCM Dielectric	-0.11264605	Eh
Nuclear Repulsion	2116.22064906	Eh

Report data

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