penconazole_CONF41_gas

Title:	penconazole_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435320
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF41_gas
Cl	0.063501	0.910934	-2.302633
Cl	4.052061	3.223188	0.363961
N	-1.352889	-2.872227	-0.158883
N	-1.420029	-3.450504	1.041129
N	-3.005803	-4.275441	-0.311254
C	-0.636454	-0.591833	0.434850
C	-2.012151	0.040055	0.197055
C	-0.388721	-1.834381	-0.430901
C	0.523581	0.374980	0.342713
C	-2.275065	1.258262	1.073454
C	0.910427	1.078537	-0.797118
C	1.287654	0.596793	1.487848
C	-3.685131	1.801755	0.897025
C	1.988508	1.951636	-0.799876
C	2.367664	1.460225	1.519530
C	-2.309037	-3.371824	-0.952805
C	2.712288	2.138311	0.363697
C	-2.422918	-4.285311	0.903884
H	-0.636311	-0.953833	1.467696
H	-2.142188	0.309486	-0.853009
H	-2.771507	-0.716938	0.413763
H	0.609246	-2.229799	-0.237273
H	-0.453444	-1.603202	-1.492709
H	-2.112510	0.992576	2.122613
H	-1.551542	2.044783	0.845737
H	1.020426	0.068107	2.394196
H	-4.436256	1.054264	1.157076
H	-3.865854	2.102975	-0.136128
H	-3.856847	2.674189	1.527531
H	2.257379	2.479052	-1.703991
H	2.931223	1.602479	2.430626
H	-2.453185	-3.053714	-1.974009
H	-2.742649	-4.927604	1.709374

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	C11	1.735497
Cl2	C17	1.723934
N3	C8	1.442476
N3	C16	1.339451
N3	N4	1.333769
N4	C18	1.312069
N5	C16	1.309043
N5	C18	1.347744
C6	H19	1.094447
C6	C9	1.512910
C6	C8	1.534543
C6	C7	1.532440
C7	H20	1.091850
C7	H21	1.093902
C7	C10	1.523557
C8	H23	1.088609
C8	H22	1.090773
C9	C12	1.394397
C9	C11	1.394223
C10	H24	1.094417
C10	C13	1.521446
C10	H25	1.092683
C11	C14	1.387288
C12	H26	1.082768
C12	C15	1.383091
C13	H28	1.091238
C13	H29	1.090030
C13	H27	1.091127
C14	C17	1.382970
C14	H30	1.080686
C15	C17	1.383660
C15	H31	1.080709
C16	H32	1.079273
C18	H33	1.078695

Total SCF energy

	Value	Units
Total Energy	-1589.14264224	Eh
Nuclear Repulsion	1526.19934286	Eh
Electronic Energy	-3115.34198510	Eh
One Electron Energy	-5208.95342957	Eh
Two Electron Energy	2093.61144447	Eh
Potential Energy	-3174.02760063	Eh
Kinetic Energy	1584.88495839	Eh
Virial Ratio	2.00268643
Dispersion correction	-0.016514334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40175	24.77970	0.37795
y	-5.97030	6.65951	0.68921
z	9.88601	-9.85326	0.03275
μ [Debye]			1.99969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14264224	Eh
Final Single Point Energy	-1589.15915658
Nuclear Repulsion	1526.19934286	Eh
Dispersion correction	-0.016514334	Eh

Report data

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