triadimenol_RR_CONF17_water

Title:	triadimenol_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433033
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF17_water
Cl	-5.659374	-0.392089	0.458191
O	2.547215	-0.747170	-1.742856
O	0.051281	-0.865056	-0.770177
N	1.133620	1.046504	0.013123
N	1.067278	1.781071	1.130918
N	1.307798	3.102390	-0.663168
C	3.611780	-0.876531	0.477611
C	2.353533	-1.100912	-0.395018
C	1.076705	-0.400978	0.068904
C	4.686705	-1.846404	-0.031274
C	4.174973	0.543466	0.398783
C	3.299699	-1.232240	1.931806
C	1.276704	1.849420	-1.046364
C	-1.251633	-0.704304	-0.411606
C	1.182178	3.000351	0.675206
C	-2.184070	-1.174308	-1.333335
C	-1.685156	-0.132098	0.778013
C	-3.537557	-1.081657	-1.068941
C	-3.045942	-0.039146	1.042042
C	-3.963278	-0.512175	0.122658
H	2.113833	-2.171666	-0.307125
H	0.888485	-0.659176	1.113029
H	4.332900	-2.880044	-0.033803
H	5.030300	-1.605049	-1.039900
H	5.566622	-1.803374	0.612378
H	5.154509	0.571720	0.880388
H	3.556213	1.277584	0.913748
H	4.313883	0.873733	-0.631202
H	2.843906	-2.221723	2.018098
H	2.630337	-0.512332	2.405468
H	4.217929	-1.246443	2.521070
H	3.221153	-1.322646	-2.118365
H	1.338106	1.498758	-2.062428
H	1.166455	3.853669	1.334485
H	-1.846325	-1.619910	-2.259928
H	-0.999955	0.254056	1.518945
H	-4.251383	-1.452362	-1.791566
H	-3.374040	0.408582	1.969934

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	1.733131
O2	C8	1.406881
O2	H32	0.962482
O3	C14	1.360882
O3	C9	1.403894
N4	C13	1.337034
N4	N5	1.339200
N4	C9	1.449674
N5	C15	1.306721
N6	C15	1.348124
N6	C13	1.310626
C7	C8	1.547583
C7	C11	1.529638
C7	C10	1.534627
C7	C12	1.529250
C8	H21	1.100770
C8	C9	1.528208
C9	H22	1.091920
C10	H25	1.091052
C10	H23	1.092518
C10	H24	1.092537
C11	H28	1.090523
C11	H27	1.089487
C11	H26	1.091894
C12	H31	1.091137
C12	H29	1.092827
C12	H30	1.091178
C13	H33	1.076624
C14	C16	1.392813
C14	C17	1.389444
C15	H34	1.078447
C16	H35	1.082223
C16	C18	1.382178
C17	C19	1.389277
C17	H36	1.080553
C18	H37	1.081275
C18	C20	1.387608
C19	H38	1.081246
C19	C20	1.382219

Solvation input


CPCM Dielectric	-0.02999303Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32042736	Eh
Nuclear Repulsion	1730.86976658	Eh
Electronic Energy	-3050.19019394	Eh
One Electron Energy	-5242.53850575	Eh
Two Electron Energy	2192.34831181	Eh
Potential Energy	-2634.26413393	Eh
Kinetic Energy	1314.94370657	Eh
Virial Ratio	2.00332845
Dispersion correction	-0.020434537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.42830	-39.69764	1.73065
y	-7.15350	5.19546	-1.95804
z	3.95687	-3.75798	0.19889
μ [Debye]			6.66158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32042736	Eh
Final Single Point Energy	-1319.3408619
CPCM Dielectric	-0.02999303	Eh
Nuclear Repulsion	1730.86976658	Eh
Dispersion correction	-0.020434537	Eh

Report data

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