triadimenol_RR_CONF28_octanol

Title:	triadimenol_RR_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205759
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF28_octanol
Cl	-5.647936	-0.044032	0.437237
O	2.500921	-1.100314	-1.669850
O	0.043153	-1.054246	-0.516817
N	1.096957	0.964100	-0.017188
N	1.335347	1.473346	-1.231088
N	1.031195	3.114316	0.256168
C	3.676038	-0.784577	0.471342
C	2.373306	-1.166744	-0.276070
C	1.089969	-0.465421	0.203868
C	4.735090	-1.815120	0.062002
C	4.210406	0.605824	0.118988
C	3.466727	-0.883433	1.983617
C	0.915565	1.958799	0.859780
C	-1.251794	-0.772558	-0.221556
C	1.286519	2.762934	-1.020472
C	-1.694040	-0.225295	0.976230
C	-2.174625	-1.100380	-1.211553
C	-3.050148	-0.000402	1.175405
C	-3.525068	-0.885968	-1.009901
C	-3.957428	-0.328422	0.184997
H	2.194116	-2.222811	-0.040898
H	0.976611	-0.616426	1.280331
H	5.667959	-1.636522	0.599915
H	4.416397	-2.834936	0.291020
H	4.957816	-1.768597	-1.004429
H	3.590584	1.419864	0.495023
H	4.338557	0.742155	-0.956138
H	5.196022	0.740074	0.569746
H	4.423242	-0.793508	2.501937
H	3.031519	-1.842836	2.274889
H	2.825636	-0.092080	2.378206
H	2.433990	-0.178789	-1.953664
H	0.715404	1.797525	1.907941
H	1.440448	3.477293	-1.813816
H	-1.019396	0.018790	1.784732
H	-1.829122	-1.530823	-2.142834
H	-3.384429	0.429749	2.109651
H	-4.231681	-1.148343	-1.785653

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	C20	1.732720
O2	C8	1.401186
O2	H32	0.966560
O3	C9	1.400688
O3	C14	1.357724
N4	C9	1.446529
N4	C13	1.338433
N4	N5	1.337802
N5	C15	1.307586
N6	C15	1.348506
N6	C13	1.308792
C7	C8	1.549770
C7	C10	1.533352
C7	C11	1.530659
C7	C12	1.529889
C8	C9	1.539204
C8	H21	1.096673
C9	H22	1.092898
C10	H24	1.092721
C10	H23	1.091555
C10	H25	1.090434
C11	H28	1.092083
C11	H27	1.091286
C11	H26	1.090065
C12	H30	1.093023
C12	H31	1.092217
C12	H29	1.091633
C13	H33	1.079220
C14	C17	1.392544
C14	C16	1.389161
C15	H34	1.078609
C16	C18	1.388984
C16	H35	1.080924
C17	C19	1.382148
C17	H36	1.082561
C18	C20	1.382629
C18	H37	1.081476
C19	C20	1.387651
C19	H38	1.081635

Solvation input


CPCM Dielectric	-0.02869517Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32797503	Eh
Nuclear Repulsion	1735.79136061	Eh
Electronic Energy	-3055.11933563	Eh
One Electron Energy	-5251.82737179	Eh
Two Electron Energy	2196.70803616	Eh
Potential Energy	-2634.26634670	Eh
Kinetic Energy	1314.93837167	Eh
Virial Ratio	2.00333826
Dispersion correction	-0.020725999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.26181	-40.33976	0.92205
y	-5.52464	5.16283	-0.36180
z	5.42996	-3.92394	1.50602
μ [Debye]			4.58170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32797503	Eh
Final Single Point Energy	-1319.34870103
CPCM Dielectric	-0.02869517	Eh
Nuclear Repulsion	1735.79136061	Eh
Dispersion correction	-0.020725999	Eh

Report data

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