metconazole_trans_CONF4_gas

Title:	metconazole_trans_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436258
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_CONF4_gas
Cl	4.776376	0.180138	1.927832
O	-1.573174	-0.806197	1.196321
N	-0.354890	-1.304050	-1.400909
N	0.397354	-1.838001	-0.433850
N	1.586692	-1.661640	-2.315957
C	-2.107374	-0.211826	0.050603
C	-3.663206	-0.143520	0.215118
C	-1.744077	1.290411	-0.117066
C	-4.073868	0.887438	-0.840775
C	-2.916144	1.896511	-0.914034
C	-1.768234	-1.054046	-1.198012
C	-0.411703	1.711669	-0.732308
C	-4.020302	0.378255	1.614063
C	-4.375802	-1.481545	0.035105
C	0.862214	1.309203	-0.034777
C	0.371793	-1.216714	-2.520799
C	0.942861	1.107559	1.340083
C	2.030597	1.179158	-0.779143
C	2.140174	0.763895	1.947590
C	3.236291	0.837167	-0.190051
C	1.555282	-2.025603	-1.020871
C	3.282325	0.625357	1.177145
H	-1.772876	1.704873	0.894295
H	-5.027452	1.356985	-0.594075
H	-4.222725	0.402689	-1.809976
H	-2.626761	2.080448	-1.952176
H	-3.193695	2.869072	-0.505808
H	-2.137306	-0.575429	-2.106385
H	-2.252764	-2.027215	-1.120388
H	-0.431895	2.806894	-0.786682
H	-0.362961	1.390146	-1.776775
H	-5.104203	0.479834	1.691484
H	-3.692779	-0.306979	2.393631
H	-3.594169	1.357133	1.833245
H	-3.945767	-2.247949	0.682040
H	-5.428967	-1.382774	0.303045
H	-4.352709	-1.846578	-0.992803
H	-0.700721	-1.182979	1.000633
H	-0.019794	-0.830086	-3.449672
H	0.062214	1.198993	1.960695
H	2.003131	1.331554	-1.851119
H	2.181088	0.600587	3.015724
H	4.126976	0.725986	-0.792836
H	2.403194	-2.430187	-0.492057

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	1.730300
O2	H38	0.970275
O2	C6	1.396895
N3	C16	1.337853
N3	N4	1.336480
N3	C11	1.449555
N4	C21	1.311711
N5	C16	1.309923
N5	C21	1.345624
C6	C7	1.565996
C6	C11	1.543823
C6	C8	1.554610
C7	C13	1.535192
C7	C14	1.526600
C7	C9	1.531805
C8	H23	1.093371
C8	C10	1.541511
C8	C12	1.526827
C9	C10	1.537504
C9	H24	1.091173
C9	H25	1.093842
C10	H27	1.090669
C10	H26	1.093304
C11	H29	1.089887
C11	H28	1.091068
C12	H31	1.093921
C12	H30	1.096760
C12	C15	1.507114
C13	H34	1.089877
C13	H32	1.091400
C13	H33	1.088367
C14	H37	1.091044
C14	H36	1.091194
C14	H35	1.091252
C15	C17	1.391907
C15	C18	1.391442
C16	H39	1.079642
C17	C19	1.385903
C17	H40	1.081230
C18	C20	1.384805
C18	H41	1.083103
C19	C22	1.384661
C19	H42	1.081320
C20	H43	1.081217
C20	C22	1.384271
C21	H44	1.078094

Total SCF energy

	Value	Units
Total Energy	-1360.81982922	Eh
Nuclear Repulsion	2080.41807550	Eh
Electronic Energy	-3441.23790472	Eh
One Electron Energy	-5993.24542887	Eh
Two Electron Energy	2552.00752415	Eh
Potential Energy	-2716.96569181	Eh
Kinetic Energy	1356.14586259	Eh
Virial Ratio	2.00344651
Dispersion correction	-0.028939285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.19530	40.64681	-1.54850
y	4.73390	-4.21908	0.51482
z	-6.84677	5.93688	-0.90989
μ [Debye]			4.74901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81982922	Eh
Final Single Point Energy	-1360.8487685
Nuclear Repulsion	2080.4180755	Eh
Dispersion correction	-0.028939285	Eh

Report data

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