metconazole_trans_CONF6_gas

Title:	metconazole_trans_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465584
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_trans_CONF6_gas
Cl	-4.772395	0.429748	-1.534456
O	2.595106	0.749472	1.569140
N	0.355927	1.581181	0.172365
N	0.472221	2.193187	1.356610
N	-1.460991	2.748045	0.524695
C	2.155213	-0.130763	0.526604
C	3.382581	-0.839564	-0.165564
C	1.328134	-1.269235	1.170126
C	3.452779	-2.219773	0.542724
C	2.450346	-2.175102	1.694421
C	1.440321	0.811261	-0.439291
C	0.400949	-2.078487	0.248671
C	4.681042	-0.051466	0.031742
C	3.197878	-1.028776	-1.676429
C	-0.871294	-1.410551	-0.198081
C	-0.826539	1.942703	-0.309912
C	-1.809172	-0.959387	0.729523
C	-1.184771	-1.294795	-1.549118
C	-3.008078	-0.394370	0.327921
C	-2.383354	-0.734748	-1.971033
C	-0.643253	2.882139	1.549971
C	-3.291574	-0.278424	-1.027312
H	0.724729	-0.869847	1.991728
H	4.463990	-2.447062	0.881612
H	3.182514	-3.016949	-0.152585
H	2.087709	-3.163661	1.975926
H	2.903579	-1.766458	2.603650
H	0.984128	0.270894	-1.263187
H	2.155077	1.526408	-0.853818
H	0.124251	-2.978184	0.805870
H	0.942353	-2.445977	-0.623935
H	4.611924	0.973495	-0.335474
H	5.016723	-0.011408	1.068617
H	5.480770	-0.539265	-0.525871
H	3.244809	-0.087696	-2.227761
H	4.007849	-1.649341	-2.059613
H	2.268403	-1.532571	-1.944091
H	3.158905	0.281732	2.192998
H	-1.195674	1.598826	-1.264477
H	-1.618970	-1.071828	1.790893
H	1.306166	1.977411	1.912817
H	-3.727288	-0.056138	1.061078
H	-2.616116	-0.670985	-3.025446
H	-0.825784	3.465224	2.439253
H	-0.496026	-1.673892	-2.296133

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	1.718003
O2	C6	1.433597
O2	H38	0.962210
N3	C16	1.327221
N3	N4	1.338100
N3	C11	1.463834
N4	C21	1.325264
N4	H41	1.025373
N5	C21	1.318282
N5	C16	1.321996
C6	C11	1.526903
C6	C7	1.577317
C6	C8	1.547352
C7	C9	1.552925
C7	C14	1.533828
C7	C13	1.531675
C8	C10	1.534549
C8	H23	1.094823
C8	C12	1.537413
C9	C10	1.527506
C9	H24	1.090437
C9	H25	1.091782
C10	H27	1.095038
C10	H26	1.089954
C11	H28	1.085778
C11	H29	1.092769
C12	C15	1.504768
C12	H30	1.093841
C12	H31	1.090692
C13	H34	1.090158
C13	H32	1.090949
C13	H33	1.090594
C14	H36	1.089947
C14	H37	1.090585
C14	H35	1.091696
C15	C17	1.394135
C15	C18	1.391750
C16	H39	1.079679
C17	C19	1.384884
C17	H40	1.084125
C18	H45	1.084489
C18	C20	1.388620
C19	C22	1.389414
C19	H42	1.081288
C20	H43	1.081680
C20	C22	1.386977
C21	H44	1.078948

Total SCF energy

	Value	Units
Total Energy	-1361.19392078	Eh
Nuclear Repulsion	2104.87968856	Eh
Electronic Energy	-3466.07360934	Eh
One Electron Energy	-6019.38438124	Eh
Two Electron Energy	2553.31077190	Eh
Potential Energy	-2717.67035387	Eh
Kinetic Energy	1356.47643308	Eh
Virial Ratio	2.00347775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.28129	-37.85096	2.43033
y	-13.16272	14.01248	0.84976
z	4.40033	-3.12918	1.27115
μ [Debye]			7.29829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19392078	Eh
Dispersion correction	-0.02964553	Eh
Final Single Point Energy	-1361.22356631	Eh
Nuclear Repulsion	2104.87968856	Eh

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