oxpoconazole_CONF103_gas

Title:	oxpoconazole_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212428
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_CONF103_gas
Cl	-6.045844	1.466715	-1.937224
O	2.849116	1.671776	-0.313594
O	2.166940	-1.328635	2.428473
N	2.374306	-0.423124	0.354665
N	1.676132	-2.645575	0.646397
N	0.334803	-4.136669	-0.271826
C	2.605590	0.955043	0.868776
C	2.809063	-0.531431	-1.060432
C	3.537202	0.816152	-1.177935
C	1.366742	1.546000	1.536485
C	3.820184	1.046382	1.793815
C	3.780824	-1.676140	-1.317391
C	1.653483	-0.567488	-2.058979
C	0.095730	1.486735	0.702972
C	2.102543	-1.415506	1.226751
C	-1.100078	2.102827	1.431285
C	-2.360379	1.970182	0.625463
C	2.195913	-3.880169	0.951519
C	0.537605	-2.871542	-0.072404
C	-2.765096	2.971679	-0.250119
C	-3.124810	0.808997	0.690103
C	1.369620	-4.777387	0.349675
C	-3.894847	2.826755	-1.040134
C	-4.256542	0.644584	-0.091753
C	-4.634786	1.658891	-0.956703
H	4.594917	0.712636	-0.898296
H	3.495293	1.223326	-2.188366
H	1.601692	2.587821	1.776246
H	1.209794	1.044414	2.492968
H	4.704613	0.585424	1.352320
H	3.636700	0.564469	2.748914
H	4.045209	2.097910	1.973441
H	3.292110	-2.647554	-1.355225
H	4.565409	-1.712350	-0.560186
H	4.263138	-1.523962	-2.284719
H	2.041494	-0.416359	-3.067477
H	1.139739	-1.525170	-2.063436
H	0.925936	0.218622	-1.860424
H	0.240681	2.002325	-0.248900
H	-0.146889	0.449128	0.457619
H	-0.898943	3.156599	1.642626
H	-1.227043	1.613966	2.401390
H	3.087299	-3.995634	1.543157
H	-0.116418	-2.070167	-0.378999
H	-2.190137	3.887642	-0.318081
H	-2.834954	0.014732	1.368295
H	1.460562	-5.851472	0.333223
H	-4.198655	3.616241	-1.713603
H	-4.841068	-0.262773	-0.027095

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	1.728999
O2	C7	1.403927
O2	C9	1.397369
O3	C15	1.206578
N4	C7	1.489009
N4	C8	1.484333
N4	C15	1.348781
N5	C15	1.425380
N5	C18	1.373861
N5	C19	1.365276
N6	C22	1.366612
N6	C19	1.296705
C7	C11	1.529470
C7	C10	1.526371
C8	C9	1.536220
C8	C13	1.527665
C8	C12	1.523386
C9	H26	1.098942
C9	H27	1.090192
C10	C14	1.521094
C10	H28	1.094567
C10	H29	1.091367
C11	H30	1.090695
C11	H32	1.090235
C11	H31	1.085413
C12	H35	1.091562
C12	H34	1.090983
C12	H33	1.088080
C13	H36	1.091082
C13	H38	1.089366
C13	H37	1.086788
C14	C16	1.529695
C14	H40	1.093476
C14	H39	1.092202
C16	C17	1.501766
C16	H42	1.093713
C16	H41	1.093415
C17	C21	1.391720
C17	C20	1.390480
C18	C22	1.360138
C18	H43	1.076075
C19	H44	1.078864
C20	C23	1.386169
C20	H45	1.083598
C21	C24	1.385333
C21	H46	1.083890
C22	H47	1.078054
C23	C25	1.385055
C23	H48	1.081271
C24	C25	1.385650
C24	H49	1.081271

Total SCF energy

	Value	Units
Total Energy	-1513.49419404	Eh
Nuclear Repulsion	2397.45042563	Eh
Electronic Energy	-3910.94461967	Eh
One Electron Energy	-6831.62061471	Eh
Two Electron Energy	2920.67599504	Eh
Potential Energy	-3021.69431108	Eh
Kinetic Energy	1508.20011704	Eh
Virial Ratio	2.00351020
Dispersion correction	-0.028645997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.32403	-32.51463	1.80940
y	1.66411	-0.78939	0.87472
z	3.55405	-3.90043	-0.34637
μ [Debye]			5.18367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49419404	Eh
Final Single Point Energy	-1513.52284003
Nuclear Repulsion	2397.45042563	Eh
Dispersion correction	-0.028645997	Eh

Report data

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