penconazole_CONF4_gas

Title:	penconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466745
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_CONF4_gas
Cl	-0.480486	-0.643896	1.989318
Cl	4.433316	0.204212	0.080753
N	-1.830100	-1.475672	-0.976307
N	-2.753367	-2.079310	-0.216571
N	-0.947918	-3.287225	-0.337012
C	-1.530693	0.923390	-0.482706
C	-1.951244	2.319395	-0.956190
C	-2.056787	-0.122760	-1.474374
C	-0.040802	0.754093	-0.307356
C	-1.476333	3.449000	-0.046188
C	0.525818	0.065460	0.764508
C	0.844996	1.248059	-1.265799
C	-1.938853	3.312543	1.397599
C	1.896259	-0.105884	0.898189
C	2.214336	1.085300	-1.166721
C	-0.728135	-2.185777	-1.051063
C	2.737870	0.409566	-0.073194
C	-2.207703	-3.184775	0.168178
H	-2.028544	0.739819	0.471261
H	-1.606607	2.500312	-1.978977
H	-3.044359	2.337159	-1.004827
H	-1.567333	-0.035476	-2.444682
H	-3.130848	-0.027714	-1.623059
H	-0.386894	3.523864	-0.078950
H	-1.851856	4.386456	-0.460575
H	0.455736	1.795464	-2.115513
H	-3.022579	3.200012	1.463007
H	-1.669979	4.197150	1.972811
H	-1.483669	2.458696	1.902383
H	2.301505	-0.624831	1.755700
H	2.870815	1.492136	-1.923102
H	0.170766	-1.931239	-1.589368
H	-2.677110	-3.926175	0.793461
H	-0.293836	-4.044272	-0.196256

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	1.736662
Cl2	C17	1.714762
N3	N4	1.339403
N3	C8	1.459393
N3	C16	1.313074
N4	C18	1.291446
N5	H34	1.010325
N5	C16	1.330925
N5	C18	1.361165
C6	C7	1.532932
C6	C8	1.534474
C6	H19	1.091608
C6	C9	1.509697
C7	C10	1.526320
C7	H21	1.094341
C7	H20	1.094349
C8	H23	1.088461
C8	H22	1.090267
C9	C12	1.395440
C9	C11	1.394334
C10	H24	1.092500
C10	C13	1.522191
C10	H25	1.091585
C11	C14	1.387565
C12	C15	1.382534
C12	H26	1.083139
C13	H28	1.088895
C13	H27	1.091514
C13	H29	1.091354
C14	H30	1.081136
C14	C17	1.384768
C15	C17	1.387986
C15	H31	1.081015
C16	H32	1.078232
C18	H33	1.077495

Total SCF energy

	Value	Units
Total Energy	-1589.51854044	Eh
Nuclear Repulsion	1626.33300958	Eh
Electronic Energy	-3215.85155002	Eh
One Electron Energy	-5389.71618042	Eh
Two Electron Energy	2173.86463040	Eh
Potential Energy	-3174.77196581	Eh
Kinetic Energy	1585.25342537	Eh
Virial Ratio	2.00269049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29457	19.74508	-1.54949
y	15.58298	-18.58456	-3.00159
z	-7.69034	6.14495	-1.54539
μ [Debye]			9.44191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51854044	Eh
Dispersion correction	-0.01962684	Eh
Final Single Point Energy	-1589.53816728	Eh
Nuclear Repulsion	1626.33300958	Eh

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