metconazole_cis_CONF29_water

Title:	metconazole_cis_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466589
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_CONF29_water
Cl	-4.913867	2.622798	-1.836622
O	2.297360	-0.636605	1.995628
N	1.037692	-2.729240	0.526172
N	0.547106	-2.776582	1.768226
N	-0.871278	-3.800443	0.472862
C	2.276929	-0.583583	0.582070
C	3.518117	0.152534	-0.014289
C	1.028681	0.137527	-0.039416
C	2.990222	0.626389	-1.370211
C	1.582640	1.127037	-1.075011
C	2.282808	-2.057813	0.168570
C	0.080589	0.781486	0.976246
C	4.767081	-0.711973	-0.146002
C	3.866127	1.363226	0.859261
C	-1.172312	1.264991	0.303761
C	0.156627	-3.355555	-0.235327
C	-2.173167	0.356075	-0.034707
C	-1.356763	2.602459	-0.031154
C	-3.324868	0.761264	-0.690309
C	-2.502904	3.029165	-0.688846
C	-0.605676	-3.415835	1.710153
C	-3.477428	2.101293	-1.014330
H	0.442877	-0.607556	-0.586519
H	2.955294	-0.210401	-2.074897
H	3.633649	1.388518	-1.813559
H	1.616649	2.138350	-0.662016
H	0.957804	1.173705	-1.966803
H	3.100289	-2.603993	0.639054
H	2.369845	-2.170541	-0.909942
H	0.576243	1.618586	1.476332
H	-0.194921	0.060125	1.748716
H	5.600393	-0.104725	-0.504271
H	5.067860	-1.140733	0.812190
H	4.641818	-1.528704	-0.858464
H	4.596496	1.985463	0.339797
H	3.007937	1.998839	1.087750
H	4.317800	1.063508	1.806013
H	2.166475	0.245562	2.362332
H	0.299684	-3.473064	-1.297732
H	-2.052886	-0.691436	0.219612
H	-0.597235	3.331035	0.224368
H	-4.091893	0.041242	-0.941679
H	-2.628710	4.073666	-0.940233
H	-1.215924	-3.584306	2.582431
H	1.014414	-2.293147	2.532591

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	1.735364
O2	C6	1.414700
O2	H38	0.964272
N3	C11	1.459112
N3	N4	1.336269
N3	C16	1.322281
N4	H45	1.018008
N4	C21	1.319440
N5	C21	1.322633
N5	C16	1.325159
C6	C8	1.569830
C6	C11	1.531134
C6	C7	1.561429
C7	C9	1.530273
C7	C14	1.532963
C7	C13	1.524674
C8	C10	1.535727
C8	H23	1.094366
C8	C12	1.531382
C9	H25	1.091511
C9	C10	1.522852
C9	H24	1.094541
C10	H26	1.092921
C10	H27	1.089904
C11	H28	1.089928
C11	H29	1.087875
C12	H30	1.093844
C12	C15	1.501923
C12	H31	1.092235
C13	H34	1.091028
C13	H32	1.091566
C13	H33	1.091987
C14	H35	1.091082
C14	H37	1.090953
C14	H36	1.092109
C15	C18	1.391047
C15	C17	1.393700
C16	H39	1.078415
C17	C19	1.385788
C17	H40	1.084631
C18	H41	1.083050
C18	C20	1.388624
C19	C22	1.387062
C19	H42	1.081640
C20	H43	1.081668
C20	C22	1.384407
C21	H44	1.077801

Solvation input


CPCM Dielectric	-0.12150234Eh
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	-1361.29114413	Eh
Nuclear Repulsion	2019.42511576	Eh
Electronic Energy	-3380.71625988	Eh
One Electron Energy	-5847.74851738	Eh
Two Electron Energy	2467.03225749	Eh
Potential Energy	-2717.73268709	Eh
Kinetic Energy	1356.44154297	Eh
Virial Ratio	2.00357524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.78145	-36.26589	3.51555
y	-3.12677	-0.66408	-3.79085
z	5.58286	-3.28564	2.29722
μ [Debye]			14.38012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29114413	Eh
Dispersion correction	-0.02671839	Eh
Final Single Point Energy	-1361.31786251	Eh
CPCM Dielectric	-0.12150234	Eh
Nuclear Repulsion	2019.42511576	Eh

Report data

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