oxpoconazole_CONF23_gas

Title:	oxpoconazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212336
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_CONF23_gas
Cl	-4.262637	1.388941	-2.834597
O	1.577222	1.364044	-0.567063
O	1.779942	-1.344859	2.536394
N	1.618159	-0.678400	0.368420
N	1.779212	-2.951836	0.934952
N	2.612795	-4.839836	0.156153
C	1.735720	0.772018	0.695101
C	1.048456	-0.852528	-0.993315
C	0.628539	0.600616	-1.257253
C	0.615239	1.231110	1.645795
C	3.117419	1.131911	1.206569
C	2.090997	-1.265497	-2.030588
C	-0.170208	-1.764610	-1.047060
C	0.446580	2.751423	1.708836
C	1.718889	-1.590737	1.356400
C	-1.016409	3.165695	1.916816
C	-1.881544	2.757676	0.756410
C	0.993018	-3.962020	1.433156
C	2.754436	-3.551012	0.192496
C	-1.766181	3.403964	-0.472224
C	-2.766183	1.688118	0.846932
C	1.509167	-5.109140	0.915367
C	-2.495697	2.995552	-1.575989
C	-3.502656	1.259886	-0.248501
C	-3.358682	1.916344	-1.458695
H	0.669616	0.858389	-2.315927
H	-0.393427	0.790502	-0.902419
H	0.800703	0.833838	2.641454
H	-0.319408	0.771115	1.314432
H	3.208393	2.214526	1.297239
H	3.884823	0.786232	0.514487
H	3.301984	0.696017	2.185279
H	2.972497	-0.626000	-1.982095
H	1.665473	-1.173295	-3.030950
H	2.401878	-2.300814	-1.917366
H	0.082747	-2.820691	-0.978389
H	-0.883019	-1.523311	-0.257246
H	-0.680397	-1.617115	-2.000732
H	1.049171	3.165130	2.520857
H	0.808297	3.218505	0.790956
H	-1.065125	4.249256	2.051375
H	-1.400960	2.724322	2.839928
H	0.156951	-3.769682	2.082636
H	3.560729	-2.990402	-0.252820
H	-1.087855	4.242739	-0.575152
H	-2.883890	1.170944	1.791851
H	1.148896	-6.116129	1.051545
H	-2.394903	3.510768	-2.521363
H	-4.183397	0.424439	-0.158654

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	1.728697
O2	C7	1.403095
O2	C9	1.399709
O3	C15	1.206884
N4	C7	1.491393
N4	C8	1.486339
N4	C15	1.348558
N5	C15	1.426130
N5	C18	1.373601
N5	C19	1.364300
N6	C22	1.366355
N6	C19	1.297093
C7	C10	1.539501
C7	C11	1.516646
C8	C9	1.535455
C8	C12	1.527537
C8	C13	1.523130
C9	H27	1.098353
C9	H26	1.090378
C10	C14	1.530938
C10	H29	1.093143
C10	H28	1.087915
C11	H30	1.090208
C11	H31	1.089670
C11	H32	1.087171
C12	H34	1.091007
C12	H33	1.090115
C12	H35	1.086898
C13	H38	1.091576
C13	H37	1.090931
C13	H36	1.088122
C14	C16	1.534671
C14	H39	1.092542
C14	H40	1.091562
C16	C17	1.503822
C16	H42	1.093081
C16	H41	1.092970
C17	C20	1.393032
C17	C21	1.390947
C18	C22	1.360294
C18	H43	1.076023
C19	H44	1.078285
C20	C23	1.384663
C20	H45	1.083635
C21	C24	1.387713
C21	H46	1.083603
C22	H47	1.078131
C23	C25	1.386792
C23	H48	1.081360
C24	C25	1.384281
C24	H49	1.081412

Total SCF energy

	Value	Units
Total Energy	-1513.49206290	Eh
Nuclear Repulsion	2476.91812237	Eh
Electronic Energy	-3990.41018527	Eh
One Electron Energy	-6990.49155398	Eh
Two Electron Energy	3000.08136871	Eh
Potential Energy	-3021.68561611	Eh
Kinetic Energy	1508.19355321	Eh
Virial Ratio	2.00351315
Dispersion correction	-0.031314490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95011	-16.51684	-0.56673
y	4.11834	-2.77639	1.34195
z	7.84205	-8.04936	-0.20731
μ [Debye]			3.73999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4920629	Eh
Final Single Point Energy	-1513.52337739
Nuclear Repulsion	2476.91812237	Eh
Dispersion correction	-0.031314490	Eh

Report data

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