metconazole_trans_CONF15_gas

Title:	metconazole_trans_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436268
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF15_gas
Cl	4.815500	3.373991	1.279913
O	-2.659914	-1.440381	1.150960
N	-1.016867	-2.821032	-0.865004
N	-0.762884	-3.272531	0.366090
N	0.570456	-4.290558	-1.109915
C	-2.217557	-0.796359	-0.018585
C	-3.325136	0.244195	-0.356998
C	-0.951352	0.058091	0.317480
C	-3.027931	1.321974	0.693151
C	-1.506165	1.449893	0.700321
C	-2.046266	-1.831476	-1.136315
C	0.151855	0.149591	-0.747739
C	-4.741910	-0.307764	-0.227663
C	-3.171616	0.832063	-1.763926
C	1.324413	0.958077	-0.264839
C	-0.211673	-3.443738	-1.733285
C	1.566285	2.244881	-0.730385
C	2.193852	0.434091	0.688561
C	2.634750	2.995337	-0.262575
C	3.265640	1.166885	1.168398
C	0.195838	-4.148780	0.172965
C	3.479103	2.450125	0.688646
H	-0.492204	-0.402813	1.195956
H	-3.393208	0.995643	1.668151
H	-3.526950	2.265950	0.462939
H	-1.190131	2.197156	-0.031862
H	-1.121051	1.792974	1.659815
H	-1.776520	-1.359454	-2.080254
H	-2.997896	-2.348842	-1.283047
H	-0.234863	0.594435	-1.668002
H	0.511648	-0.846672	-1.011555
H	-4.940067	-1.101039	-0.952445
H	-4.940122	-0.703874	0.764981
H	-5.465379	0.486263	-0.423566
H	-2.177784	1.228061	-1.972007
H	-3.406894	0.103558	-2.542464
H	-3.873095	1.658079	-1.890449
H	-2.016845	-2.130800	1.367860
H	-0.224772	-3.246678	-2.794416
H	0.912234	2.675765	-1.478963
H	2.035758	-0.571358	1.061606
H	2.808757	3.994569	-0.637121
H	3.933225	0.743963	1.906294
H	0.636710	-4.700233	0.988287

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728896
O2	C6	1.406513
O2	H38	0.968123
N3	C11	1.453442
N3	C16	1.337913
N3	N4	1.335646
N4	C21	1.313110
N5	C21	1.343957
N5	C16	1.310504
C6	C8	1.564065
C6	C7	1.556922
C6	C11	1.533013
C7	C14	1.532515
C7	C9	1.533868
C7	C13	1.525987
C8	H23	1.093147
C8	C12	1.536271
C8	C10	1.546447
C9	H25	1.092295
C9	C10	1.527150
C9	H24	1.091121
C10	H27	1.089333
C10	H26	1.092873
C11	H29	1.093068
C11	H28	1.089306
C12	H31	1.091600
C12	C15	1.503906
C12	H30	1.092850
C13	H33	1.086984
C13	H32	1.092639
C13	H34	1.091909
C14	H35	1.089869
C14	H37	1.091047
C14	H36	1.091878
C15	C18	1.392644
C15	C17	1.389640
C16	H39	1.079353
C17	C19	1.386956
C17	H40	1.083426
C18	C20	1.384182
C18	H41	1.084013
C19	C22	1.383839
C19	H42	1.081216
C20	H43	1.081214
C20	C22	1.386518
C21	H44	1.078526

Total SCF energy

	Value	Units
Total Energy	-1360.82467925	Eh
Nuclear Repulsion	1984.64661897	Eh
Electronic Energy	-3345.47129822	Eh
One Electron Energy	-5801.33089323	Eh
Two Electron Energy	2455.85959500	Eh
Potential Energy	-2716.96983077	Eh
Kinetic Energy	1356.14515152	Eh
Virial Ratio	2.00345061
Dispersion correction	-0.025365933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.73656	34.88160	-0.85496
y	-3.23287	3.40760	0.17473
z	-8.90764	7.99201	-0.91563
μ [Debye]			3.21501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82467925	Eh
Final Single Point Energy	-1360.85004518
Nuclear Repulsion	1984.64661897	Eh
Dispersion correction	-0.025365933	Eh

Report data

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