oxpoconazole_CONF157_gas

Title:	oxpoconazole_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212396
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF157_gas
Cl	-4.689203	1.657033	-2.741485
O	2.422496	1.510961	0.554646
O	1.678001	-2.208774	-1.668595
N	2.290418	-0.624918	-0.157035
N	0.977657	-2.472090	0.472429
N	0.614508	-3.747303	2.234438
C	1.943251	0.266356	0.996484
C	3.142126	0.104104	-1.124414
C	3.553526	1.276249	-0.237235
C	0.435250	0.397395	1.207906
C	2.674840	-0.123223	2.283433
C	4.350981	-0.709965	-1.560594
C	2.353420	0.627505	-2.326876
C	0.028615	1.596416	2.057994
C	1.669814	-1.758166	-0.550586
C	-1.476369	1.599116	2.348921
C	-2.313331	1.616787	1.100664
C	-0.321115	-2.908135	0.377101
C	1.494705	-3.034171	1.602123
C	-2.931122	0.463403	0.629010
C	-2.451423	2.784183	0.355281
C	-0.526468	-3.669357	1.486146
C	-3.662311	0.465079	-0.549223
C	-3.177990	2.806264	-0.823624
C	-3.780183	1.640732	-1.271185
H	4.436683	1.029988	0.368967
H	3.776802	2.176643	-0.809679
H	0.057174	-0.509350	1.683445
H	-0.050288	0.468382	0.231194
H	3.700014	-0.439237	2.089342
H	2.169641	-0.925061	2.815982
H	2.712124	0.737865	2.950045
H	5.045897	-0.069149	-2.106171
H	4.074375	-1.530513	-2.218233
H	4.880905	-1.118996	-0.699311
H	1.514119	1.246767	-2.008910
H	3.006266	1.246222	-2.945074
H	1.974006	-0.178306	-2.948094
H	0.557788	1.589191	3.014394
H	0.307126	2.524222	1.555495
H	-1.713710	2.470049	2.964982
H	-1.731089	0.721141	2.948361
H	-0.958271	-2.629823	-0.444379
H	2.529789	-2.914380	1.879519
H	-2.837760	-0.459296	1.189806
H	-1.984393	3.699133	0.700802
H	-1.432809	-4.170959	1.785145
H	-4.138452	-0.439750	-0.901180
H	-3.278747	3.722116	-1.389523

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	C25	1.728689
O2	C7	1.404969
O2	C9	1.400498
O3	C15	1.205429
N4	C7	1.498499
N4	C8	1.480777
N4	C15	1.350660
N5	C15	1.426649
N5	C18	1.373329
N5	C19	1.363628
N6	C22	1.366690
N6	C19	1.297354
C7	C11	1.530762
C7	C10	1.528377
C8	C13	1.530334
C8	C9	1.526519
C8	C12	1.521280
C9	H26	1.099132
C9	H27	1.090070
C10	C14	1.525009
C10	H29	1.093047
C10	H28	1.091451
C11	H30	1.090192
C11	H32	1.089603
C11	H31	1.087096
C12	H33	1.091425
C12	H35	1.090841
C12	H34	1.087336
C13	H37	1.091415
C13	H36	1.090419
C13	H38	1.085909
C14	C16	1.532848
C14	H39	1.093059
C14	H40	1.091283
C16	C17	1.502985
C16	H42	1.093184
C16	H41	1.092880
C17	C21	1.391933
C17	C20	1.390834
C18	C22	1.360739
C18	H43	1.076222
C19	H44	1.078284
C20	C23	1.386677
C20	H45	1.083781
C21	C24	1.384992
C21	H46	1.083806
C22	H47	1.078174
C23	C25	1.384660
C23	H48	1.081342
C24	C25	1.386150
C24	H49	1.081286

Total SCF energy

	Value	Units
Total Energy	-1513.49235863	Eh
Nuclear Repulsion	2455.85475222	Eh
Electronic Energy	-3969.34711085	Eh
One Electron Energy	-6948.46350294	Eh
Two Electron Energy	2979.11639209	Eh
Potential Energy	-3021.69075973	Eh
Kinetic Energy	1508.19840109	Eh
Virial Ratio	2.00351012
Dispersion correction	-0.029582656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26187	-27.20614	1.05573
y	3.62755	-2.21913	1.40842
z	12.63355	-12.15586	0.47769
μ [Debye]			4.63584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49235863	Eh
Final Single Point Energy	-1513.52194129
Nuclear Repulsion	2455.85475222	Eh
Dispersion correction	-0.029582656	Eh

Report data

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