penconazole_CONF45_gas

Title:	penconazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435318
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_CONF45_gas
Cl	0.540340	0.486497	-2.429454
Cl	3.832790	3.328989	0.643760
N	-1.417195	-2.874439	-0.007874
N	-1.834219	-3.195210	1.217878
N	-3.005109	-4.324542	-0.323658
C	-0.830916	-0.500925	0.288476
C	-2.082684	0.006857	-0.439650
C	-0.387031	-1.884888	-0.204746
C	0.336926	0.460558	0.300086
C	-2.513889	1.415892	-0.046293
C	1.004038	0.948855	-0.822610
C	0.814164	0.900863	1.534201
C	-2.884067	1.560850	1.423088
C	2.074227	1.826391	-0.726892
C	1.877436	1.775494	1.665300
C	-2.129223	-3.553449	-0.916560
C	2.504435	2.237065	0.521607
C	-2.783861	-4.068489	0.980942
H	-1.105627	-0.645223	1.337103
H	-1.938507	-0.036494	-1.519869
H	-2.901098	-0.682760	-0.213214
H	0.506543	-2.203383	0.333665
H	-0.147585	-1.872025	-1.267045
H	-1.730268	2.133735	-0.303075
H	-3.377221	1.686138	-0.659624
H	0.328301	0.538747	2.431606
H	-2.024740	1.419864	2.079620
H	-3.643156	0.832585	1.713016
H	-3.283158	2.553884	1.630591
H	2.565207	2.183174	-1.620963
H	2.211823	2.092061	2.642830
H	-1.973190	-3.456677	-1.979980
H	-3.335474	-4.539274	1.779153

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	1.735148
Cl2	C17	1.723875
N3	C8	1.441946
N3	N4	1.333893
N3	C16	1.339309
N4	C18	1.311707
N5	C16	1.308928
N5	C18	1.347774
C6	C9	1.512759
C6	C8	1.534814
C6	H19	1.093575
C6	C7	1.534579
C7	C10	1.525138
C7	H21	1.093913
C7	H20	1.090660
C8	H23	1.089027
C8	H22	1.090780
C9	C12	1.394512
C9	C11	1.394245
C10	C13	1.522211
C10	H24	1.093297
C10	H25	1.092955
C11	C14	1.387276
C12	C15	1.383009
C12	H26	1.082833
C13	H29	1.090159
C13	H27	1.090575
C13	H28	1.091166
C14	C17	1.382925
C14	H30	1.080610
C15	C17	1.383549
C15	H31	1.080553
C16	H32	1.079154
C18	H33	1.078451

Total SCF energy

	Value	Units
Total Energy	-1589.14141899	Eh
Nuclear Repulsion	1538.81851891	Eh
Electronic Energy	-3127.95993790	Eh
One Electron Energy	-5234.18081564	Eh
Two Electron Energy	2106.22087774	Eh
Potential Energy	-3174.03073104	Eh
Kinetic Energy	1584.88931205	Eh
Virial Ratio	2.00268290
Dispersion correction	-0.017309251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.01704	24.39633	0.37929
y	-5.30261	5.98743	0.68482
z	8.46046	-8.47721	-0.01675
μ [Debye]			1.99028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14141899	Eh
Final Single Point Energy	-1589.15872824
Nuclear Repulsion	1538.81851891	Eh
Dispersion correction	-0.017309251	Eh

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