triadimenol_RR_CONF1_octanol

Title:	triadimenol_RR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466007
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF1_octanol
Cl	-5.620016	-0.260577	0.442707
O	2.958796	-0.100359	-1.515426
O	0.067563	-0.569731	-0.937361
N	1.255396	1.192330	-0.016208
N	1.405617	1.848996	1.145316
N	1.416354	3.228121	-0.533336
C	3.348642	-1.449843	0.515637
C	2.372302	-0.971845	-0.582211
C	1.102133	-0.269986	-0.059504
C	3.832795	-0.320028	1.421593
C	2.664513	-2.532315	1.353539
C	4.557309	-2.081715	-0.181523
C	1.258687	2.016092	-1.041894
C	-1.234175	-0.447865	-0.541375
C	1.507653	3.093476	0.813744
C	-2.172157	-0.954305	-1.435153
C	-1.649922	0.127518	0.651533
C	-3.520376	-0.897043	-1.136277
C	-3.005618	0.181338	0.951318
C	-3.931981	-0.329475	0.061471
H	2.004344	-1.879101	-1.080076
H	0.878782	-0.571070	0.966161
H	4.251347	0.512913	0.853251
H	3.041956	0.069288	2.063962
H	4.621130	-0.687104	2.081791
H	3.362949	-2.938941	2.086816
H	2.321161	-3.364089	0.733864
H	1.804245	-2.160491	1.913847
H	5.204317	-2.561827	0.554231
H	5.169314	-1.346276	-0.706859
H	4.257646	-2.850151	-0.899112
H	3.513344	-0.607969	-2.117077
H	1.135421	1.770448	-2.083328
H	1.639706	3.917093	1.495063
H	-1.844368	-1.403325	-2.364170
H	-0.959853	0.543383	1.372940
H	-4.241564	-1.301359	-1.833754
H	-3.322421	0.629163	1.883529
H	1.450471	4.092835	-1.062681

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	C20	1.731921
O2	H32	0.962899
O2	C8	1.405117
O3	C14	1.366081
O3	C9	1.389538
N4	C13	1.315533
N4	N5	1.342727
N4	C9	1.470963
N5	C15	1.291929
N6	H39	1.014446
N6	C13	1.323822
N6	C15	1.356867
C7	C12	1.531721
C7	C11	1.530313
C7	C8	1.544989
C7	C10	1.526972
C8	H21	1.098352
C8	C9	1.542452
C9	H22	1.092028
C10	H23	1.091783
C10	H25	1.091823
C10	H24	1.090702
C11	H26	1.091262
C11	H28	1.091906
C11	H27	1.092582
C12	H30	1.091512
C12	H29	1.091082
C12	H31	1.093264
C13	H33	1.077089
C14	C16	1.391090
C14	C17	1.388143
C15	H34	1.077023
C16	H35	1.082653
C16	C18	1.382136
C17	H36	1.081465
C17	C19	1.389489
C18	H37	1.081692
C18	C20	1.387859
C19	H38	1.081632
C19	C20	1.382355

Solvation input


CPCM Dielectric	-0.10152407Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1319.77616711	Eh
Nuclear Repulsion	1745.09914194	Eh
Electronic Energy	-3064.87530905	Eh
One Electron Energy	-5250.37199000	Eh
Two Electron Energy	2185.49668095	Eh
Potential Energy	-2635.03796695	Eh
Kinetic Energy	1315.26179983	Eh
Virial Ratio	2.00343230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.64154	-35.93437	3.70717
y	-9.11072	12.71233	3.60162
z	3.09364	-4.48062	-1.38698
μ [Debye]			13.60241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77616711	Eh
Dispersion correction	-0.02043863	Eh
Final Single Point Energy	-1319.79660574	Eh
CPCM Dielectric	-0.10152407	Eh
Nuclear Repulsion	1745.09914194	Eh

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