metconazole_cis_CONF1_water

Title:	metconazole_cis_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465573
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_CONF1_water
Cl	-5.006564	0.635903	0.399825
O	1.449926	0.125361	1.541264
N	0.288187	-1.825066	-0.119796
N	-0.227639	-2.087111	-1.336184
N	-1.799799	-1.989931	0.162717
C	2.100960	-0.182226	0.329814
C	3.657938	-0.052936	0.427316
C	1.693190	0.714453	-0.894186
C	4.053335	0.159116	-1.034493
C	3.013374	1.136012	-1.562188
C	1.721023	-1.643678	0.073806
C	0.800628	1.923441	-0.587920
C	4.362110	-1.252876	1.051964
C	4.024443	1.188541	1.249602
C	-0.644042	1.600451	-0.315355
C	-0.656546	-1.752286	0.791166
C	-1.215909	1.753799	0.945019
C	-1.461975	1.152263	-1.351886
C	-2.553702	1.463828	1.174223
C	-2.801764	0.861520	-1.146193
C	-1.504892	-2.175803	-1.144872
C	-3.336265	1.016060	0.123180
H	1.151251	0.095665	-1.613874
H	3.997735	-0.788415	-1.579418
H	5.077376	0.524130	-1.134105
H	3.275975	2.158533	-1.279709
H	2.932415	1.123861	-2.649415
H	2.008518	-2.274538	0.913679
H	2.201385	-2.031171	-0.820926
H	0.840227	2.568746	-1.469968
H	1.219784	2.522656	0.225218
H	3.979875	-1.473340	2.051047
H	4.274789	-2.157245	0.448062
H	5.428340	-1.042396	1.154517
H	5.092642	1.387377	1.149109
H	3.499309	2.093312	0.937043
H	3.826090	1.042633	2.312629
H	1.558840	1.059763	1.749814
H	-0.538889	-1.582151	1.847578
H	-0.615279	2.117059	1.769698
H	-1.050593	1.034053	-2.347501
H	-2.974961	1.589048	2.162613
H	-3.416408	0.515907	-1.966641
H	-2.238697	-2.380964	-1.905386
H	-2.720026	-1.983796	0.587339

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	1.735209
O2	C6	1.409279
O2	H38	0.963568
N3	C16	1.314408
N3	N4	1.346976
N3	C11	1.457190
N4	C21	1.294543
N5	C16	1.326066
N5	H45	1.013489
N5	C21	1.353258
C6	C11	1.531579
C6	C7	1.565376
C6	C8	1.571141
C7	C9	1.529114
C7	C13	1.525090
C7	C14	1.533540
C8	C10	1.538449
C8	H23	1.092953
C8	C12	1.533662
C9	C10	1.521285
C9	H25	1.091704
C9	H24	1.094463
C10	H26	1.092842
C10	H27	1.090305
C11	H29	1.086942
C11	H28	1.089047
C12	H31	1.093592
C12	C15	1.505219
C12	H30	1.093616
C13	H33	1.090966
C13	H32	1.092188
C13	H34	1.091634
C14	H36	1.091819
C14	H35	1.091185
C14	H37	1.091173
C15	C18	1.394376
C15	C17	1.392512
C16	H39	1.076474
C17	H40	1.082963
C17	C19	1.387915
C18	C20	1.386317
C18	H41	1.083724
C19	C22	1.384772
C19	H42	1.081690
C20	C22	1.385959
C20	H43	1.081837
C21	H44	1.076542

Solvation input


CPCM Dielectric	-0.10929921Eh
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	-1361.29943429	Eh
Nuclear Repulsion	2112.88629201	Eh
Electronic Energy	-3474.18572630	Eh
One Electron Energy	-6035.01260683	Eh
Two Electron Energy	2560.82688053	Eh
Potential Energy	-2717.74692402	Eh
Kinetic Energy	1356.44748973	Eh
Virial Ratio	2.00357695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.67069	-41.71857	-0.04788
y	1.90529	-4.33904	-2.43374
z	0.06326	0.46791	0.53117
μ [Debye]			6.33287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29943429	Eh
Dispersion correction	-0.03033657	Eh
Final Single Point Energy	-1361.32977086	Eh
CPCM Dielectric	-0.10929921	Eh
Nuclear Repulsion	2112.88629201	Eh

Report data

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