cyproconazole_RR_CONF3_gas

Title:	cyproconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210313
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF3_gas
Cl	4.706883	-1.403424	0.262167
O	-1.518215	-0.005893	-1.606716
N	-0.818212	2.174259	0.282241
N	-0.579662	2.552970	-0.976352
N	0.486429	3.905827	0.447232
C	-3.510859	-1.225380	0.182219
C	-4.317296	-1.164337	-1.074539
C	-4.433376	-2.353657	-0.174187
C	-2.015419	-1.465180	0.176988
C	-1.198993	-0.216967	-0.257258
C	-1.603516	-2.054805	1.523397
C	-1.635906	1.015296	0.560820
C	0.296339	-0.480652	-0.103348
C	0.984851	-0.253011	1.085266
C	1.009984	-1.009436	-1.174072
C	2.336136	-0.530643	1.206767
C	2.360971	-1.299903	-1.068658
C	-0.169584	2.991514	1.117824
C	3.020554	-1.054492	0.123095
C	0.207655	3.592880	-0.830180
H	-3.862702	-0.603051	1.001756
H	-3.795714	-1.281707	-2.013539
H	-5.146506	-0.470198	-1.117078
H	-5.338949	-2.483856	0.403608
H	-3.987549	-3.284527	-0.504174
H	-1.797257	-2.216776	-0.591489
H	-1.737484	-1.347575	2.346418
H	-0.568119	-2.389772	1.536814
H	-2.232380	-2.916862	1.746147
H	-1.588261	0.834331	1.635052
H	-2.672222	1.247426	0.312425
H	-1.160902	0.858519	-1.865089
H	0.471378	0.133892	1.956104
H	0.505613	-1.196616	-2.111724
H	2.851891	-0.339703	2.137519
H	2.897531	-1.710794	-1.912717
H	-0.206098	2.888651	2.191601
H	0.592024	4.139875	-1.676398

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	C19	1.727657
O2	C10	1.402673
O2	H32	0.970380
N3	C12	1.445484
N3	C18	1.336721
N3	N4	1.335809
N4	C20	1.312497
N5	C20	1.344408
N5	C18	1.309968
C6	C9	1.514553
C6	C8	1.500357
C6	C7	1.494492
C6	H21	1.087533
C7	C8	1.496192
C7	H23	1.082233
C7	H22	1.080530
C8	H25	1.083592
C8	H24	1.082063
C9	C10	1.553434
C9	C11	1.526479
C9	H26	1.096835
C10	C12	1.542276
C10	C13	1.526183
C11	H27	1.093382
C11	H29	1.090060
C11	H28	1.088315
C12	H31	1.090658
C12	H30	1.090409
C13	C14	1.392362
C13	C15	1.391169
C14	C16	1.384851
C14	H33	1.082454
C15	C17	1.385875
C15	H34	1.081026
C16	C19	1.384627
C16	H35	1.081092
C17	C19	1.384035
C17	H36	1.081279
C18	H37	1.079310
C20	H38	1.078438

Total SCF energy

	Value	Units
Total Energy	-1282.15666933	Eh
Nuclear Repulsion	1714.98598040	Eh
Electronic Energy	-2997.14264973	Eh
One Electron Energy	-5158.21944994	Eh
Two Electron Energy	2161.07680021	Eh
Potential Energy	-2560.06449049	Eh
Kinetic Energy	1277.90782115	Eh
Virial Ratio	2.00332485
Dispersion correction	-0.020923256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.39655	30.40523	-0.99132
y	-7.29720	6.94914	-0.34805
z	2.92728	-2.22112	0.70617
μ [Debye]			3.21769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15666933	Eh
Final Single Point Energy	-1282.17759259
Nuclear Repulsion	1714.9859804	Eh
Dispersion correction	-0.020923256	Eh

Report data

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