metconazole_trans_CONF29_gas

Title:	metconazole_trans_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436260
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_CONF29_gas
Cl	5.006753	2.995497	1.380611
O	-2.540479	-1.619447	0.966118
N	-1.027019	-2.778817	-1.067653
N	0.296835	-2.611900	-1.143471
N	-0.184840	-4.679396	-0.427667
C	-2.150692	-0.795378	-0.115884
C	-3.295711	0.250598	-0.318121
C	-0.921808	0.030656	0.324804
C	-2.863547	1.442385	0.582320
C	-1.565572	1.033099	1.284761
C	-1.948721	-1.701204	-1.338207
C	-0.129430	0.730238	-0.792134
C	-4.659897	-0.298351	0.106230
C	-3.428888	0.708367	-1.775960
C	1.154226	1.313625	-0.271553
C	-1.295981	-4.016745	-0.632037
C	1.291532	2.674010	-0.022724
C	2.240937	0.484314	-0.004174
C	2.470163	3.201013	0.484666
C	3.424986	0.991839	0.502598
C	0.759722	-3.776811	-0.754485
C	3.531512	2.352585	0.747277
H	-0.209007	-0.623230	0.841667
H	-3.643369	1.707072	1.297821
H	-2.700472	2.333670	-0.029266
H	-0.915478	1.881474	1.501528
H	-1.782715	0.555207	2.240261
H	-1.586308	-1.160766	-2.209806
H	-2.904717	-2.153715	-1.609184
H	-0.720749	1.524814	-1.251050
H	0.114161	0.015583	-1.579321
H	-5.429410	0.448159	-0.099735
H	-4.931155	-1.200178	-0.447481
H	-4.702975	-0.534581	1.166813
H	-2.496661	1.073999	-2.205682
H	-3.806067	-0.082966	-2.426823
H	-4.146806	1.527940	-1.832383
H	-1.756573	-2.010906	1.362191
H	-2.300127	-4.384737	-0.489254
H	0.465416	3.343207	-0.232832
H	2.158539	-0.577328	-0.206340
H	2.561202	4.262121	0.671337
H	4.261954	0.336866	0.701982
H	1.817806	-3.982754	-0.711947

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	1.729388
O2	C6	1.414833
O2	H38	0.961573
N3	N4	1.336488
N3	C11	1.443601
N3	C16	1.339615
N4	C21	1.312476
N5	C21	1.346725
N5	C16	1.309774
C6	C11	1.534727
C6	C7	1.563980
C6	C8	1.544893
C7	C14	1.533813
C7	C9	1.554965
C7	C13	1.530497
C8	C12	1.537800
C8	H23	1.096722
C8	C10	1.529981
C9	H25	1.093170
C9	H24	1.090928
C9	C10	1.531560
C10	H27	1.090189
C10	H26	1.090573
C11	H28	1.087705
C11	H29	1.091844
C12	C15	1.503036
C12	H30	1.091610
C12	H31	1.090748
C13	H33	1.092460
C13	H34	1.087427
C13	H32	1.091718
C14	H36	1.091831
C14	H35	1.089677
C14	H37	1.091004
C15	C17	1.389754
C15	C18	1.392907
C16	H39	1.078941
C17	C19	1.387209
C17	H40	1.083715
C18	H41	1.083856
C18	C20	1.384331
C19	C22	1.383928
C19	H42	1.081242
C20	C22	1.386667
C20	H43	1.081323
C21	H44	1.078779

Total SCF energy

	Value	Units
Total Energy	-1360.82213411	Eh
Nuclear Repulsion	1985.57989809	Eh
Electronic Energy	-3346.40203219	Eh
One Electron Energy	-5803.20888342	Eh
Two Electron Energy	2456.80685123	Eh
Potential Energy	-2716.96824193	Eh
Kinetic Energy	1356.14610782	Eh
Virial Ratio	2.00344803
Dispersion correction	-0.025746568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.54254	36.25725	-1.28529
y	-1.76771	2.21038	0.44267
z	-6.93196	6.46564	-0.46632
μ [Debye]			3.65293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82213411	Eh
Final Single Point Energy	-1360.84788067
Nuclear Repulsion	1985.57989809	Eh
Dispersion correction	-0.025746568	Eh

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