penconazole_CONF16_gas

Title:	penconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466703
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF16_gas
Cl	-0.353847	-0.519282	2.188071
Cl	4.067074	-1.590418	-0.607037
N	-2.356300	-0.731892	-0.536001
N	-3.149636	-1.122876	0.469203
N	-2.007345	-2.862444	-0.159348
C	-1.142887	1.401924	-0.118007
C	-1.079688	2.860898	-0.581866
C	-2.200654	0.659961	-0.949386
C	0.172679	0.667113	-0.206330
C	-0.108827	3.704896	0.236428
C	0.609041	-0.221980	0.773954
C	0.989479	0.810863	-1.327470
C	-0.086657	5.155810	-0.220193
C	1.803899	-0.917332	0.667907
C	2.181005	0.124670	-1.466881
C	-1.667193	-1.811191	-0.885440
C	2.588301	-0.738209	-0.459174
C	-2.918647	-2.415167	0.676253
H	-1.474094	1.415212	0.923553
H	-0.820645	2.920578	-1.643656
H	-2.082675	3.292872	-0.501307
H	-1.921103	0.633771	-2.002501
H	-3.178350	1.141224	-0.890660
H	-0.389153	3.652942	1.292264
H	0.896960	3.284306	0.170192
H	0.698642	1.494151	-2.115675
H	0.230292	5.242375	-1.260235
H	0.604968	5.743560	0.381084
H	-1.070110	5.619782	-0.134551
H	2.117516	-1.588454	1.455071
H	2.795519	0.266387	-2.344602
H	-0.931477	-1.796717	-1.675622
H	-3.434806	-2.991944	1.428401
H	-3.771719	-0.482216	0.942953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.736453
Cl2	C17	1.713153
N3	N4	1.338912
N3	C16	1.327352
N3	C8	1.460263
N4	C18	1.329000
N4	H34	1.010877
N5	C16	1.322137
N5	C18	1.314822
C6	H19	1.093033
C6	C7	1.532242
C6	C8	1.536415
C6	C9	1.509458
C7	H21	1.095022
C7	H20	1.094561
C7	C10	1.524634
C8	H22	1.089902
C8	H23	1.091308
C9	C12	1.394554
C9	C11	1.393505
C10	H24	1.093651
C10	C13	1.521232
C10	H25	1.092195
C11	C14	1.386523
C12	H26	1.082929
C12	C15	1.382039
C13	H28	1.088728
C13	H27	1.090705
C13	H29	1.090772
C14	H30	1.080920
C14	C17	1.384804
C15	H31	1.080789
C15	C17	1.387776
C16	H32	1.079757
C18	H33	1.079268

Total SCF energy

	Value	Units
Total Energy	-1589.50218175	Eh
Nuclear Repulsion	1609.65486651	Eh
Electronic Energy	-3199.15704826	Eh
One Electron Energy	-5356.02972983	Eh
Two Electron Energy	2156.87268157	Eh
Potential Energy	-3174.74739098	Eh
Kinetic Energy	1585.24520922	Eh
Virial Ratio	2.00268537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21431	12.14116	-4.07315
y	28.98852	-28.95193	0.03660
z	-7.75070	7.31590	-0.43480
μ [Debye]			10.41236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50218175	Eh
Dispersion correction	-0.01893476	Eh
Final Single Point Energy	-1589.52111651	Eh
Nuclear Repulsion	1609.65486651	Eh

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