triadimenol_RR_CONF35_water

Title:	triadimenol_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205728
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_CONF35_water
Cl	-5.430115	-0.577373	0.655330
O	3.645984	0.531753	-0.190628
O	0.286334	-0.573584	-0.628758
N	1.183072	1.562495	-0.557057
N	1.567644	1.820974	-1.813186
N	0.746368	3.670334	-0.845240
C	2.960573	-1.567058	0.723187
C	2.625906	-0.432184	-0.271089
C	1.253132	0.229071	-0.008095
C	3.207443	-1.023571	2.132599
C	1.843753	-2.612098	0.784287
C	4.231765	-2.260840	0.224594
C	0.691838	2.672825	0.000512
C	-1.023783	-0.499100	-0.270619
C	1.289767	3.091774	-1.934923
C	-1.917589	-1.092104	-1.158527
C	-1.498090	0.079588	0.900275
C	-3.270559	-1.119135	-0.877233
C	-2.857967	0.053487	1.182189
C	-3.735668	-0.544222	0.296877
H	2.580927	-0.868097	-1.278011
H	1.084374	0.337547	1.066050
H	2.325943	-0.537475	2.556137
H	3.464228	-1.844635	2.804254
H	4.030376	-0.310202	2.164901
H	2.182518	-3.466030	1.373763
H	1.573805	-2.987472	-0.203987
H	0.937089	-2.242472	1.265827
H	4.506107	-3.075026	0.897825
H	5.081094	-1.580036	0.171531
H	4.084956	-2.693071	-0.767877
H	3.655939	1.034017	-1.012590
H	0.325182	2.713978	1.014046
H	1.493378	3.628552	-2.847915
H	-1.547644	-1.538802	-2.072166
H	-0.845114	0.543117	1.626233
H	-3.954315	-1.584393	-1.573754
H	-3.216845	0.500928	2.098699

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	1.732264
O2	C8	1.405777
O2	H32	0.963322
O3	C9	1.401491
O3	C14	1.360227
N4	C9	1.443706
N4	N5	1.338868
N4	C13	1.336049
N5	C15	1.306510
N6	C15	1.348118
N6	C13	1.308929
C7	C8	1.545486
C7	C12	1.531619
C7	C11	1.530728
C7	C10	1.530609
C8	C9	1.546264
C8	H21	1.098151
C9	H22	1.092719
C10	H23	1.092115
C10	H24	1.091423
C10	H25	1.089568
C11	H26	1.091533
C11	H28	1.091120
C11	H27	1.091083
C12	H31	1.092417
C12	H29	1.091514
C12	H30	1.089803
C13	H33	1.078602
C14	C16	1.392452
C14	C17	1.389547
C15	H34	1.078491
C16	C18	1.382167
C16	H35	1.082190
C17	C19	1.389036
C17	H36	1.080857
C18	C20	1.387583
C18	H37	1.081263
C19	C20	1.382531
C19	H38	1.081197

Solvation input


CPCM Dielectric	-0.03020787Eh
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	-1319.32012852	Eh
Nuclear Repulsion	1726.12281203	Eh
Electronic Energy	-3045.44294055	Eh
One Electron Energy	-5232.49015531	Eh
Two Electron Energy	2187.04721476	Eh
Potential Energy	-2634.26650405	Eh
Kinetic Energy	1314.94637553	Eh
Virial Ratio	2.00332618
Dispersion correction	-0.020033795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.77960	-33.29247	0.48714
y	-12.46377	11.60344	-0.86032
z	6.28526	-5.64059	0.64467
μ [Debye]			3.00003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32012852	Eh
Final Single Point Energy	-1319.34016231
CPCM Dielectric	-0.03020787	Eh
Nuclear Repulsion	1726.12281203	Eh
Dispersion correction	-0.020033795	Eh

Report data

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