triadimenol_RR_CONF46_water

Title:	triadimenol_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205722
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF46_water
Cl	-5.367822	-0.913828	0.341584
O	3.460650	0.800415	0.663140
O	0.404942	-0.505346	-0.562307
N	1.108075	1.685908	-0.258401
N	1.192686	2.033416	-1.544692
N	0.983193	3.851680	-0.244898
C	3.024290	-1.603352	0.396437
C	2.710341	-0.154046	-0.056851
C	1.264478	0.309562	0.166305
C	2.476875	-2.631743	-0.597820
C	4.550775	-1.760279	0.413674
C	2.478847	-1.890213	1.794554
C	0.995179	2.775980	0.501118
C	-0.926769	-0.531333	-0.288956
C	1.106341	3.335551	-1.484172
C	-1.677517	-1.388725	-1.089281
C	-1.551063	0.208535	0.707201
C	-3.040490	-1.509814	-0.897193
C	-2.921731	0.085633	0.899337
C	-3.658203	-0.768209	0.100027
H	2.928393	-0.083045	-1.131781
H	1.042030	0.293088	1.239194
H	2.856178	-3.623519	-0.344923
H	1.391332	-2.695422	-0.597328
H	2.800390	-2.413151	-1.618199
H	5.028237	-1.170297	1.196924
H	4.998416	-1.481341	-0.544189
H	4.814720	-2.802741	0.598427
H	1.387678	-1.933872	1.814254
H	2.800530	-1.140953	2.520276
H	2.837451	-2.858460	2.148561
H	4.358028	0.805522	0.317564
H	0.926860	2.741861	1.577133
H	1.128555	3.943734	-2.374531
H	-1.189285	-1.964942	-1.864445
H	-1.012650	0.887308	1.352893
H	-3.613016	-2.180249	-1.523094
H	-3.400584	0.665677	1.676048

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	1.732730
O2	C8	1.411505
O2	H32	0.961632
O3	C9	1.390594
O3	C14	1.359724
N4	C9	1.448850
N4	N5	1.335090
N4	C13	1.333369
N5	C15	1.306397
N6	C15	1.348093
N6	C13	1.309127
C7	C8	1.550652
C7	C11	1.534627
C7	C10	1.531600
C7	C12	1.527916
C8	C9	1.534683
C8	H21	1.099119
C9	H22	1.095831
C10	H25	1.092528
C10	H23	1.091534
C10	H24	1.087409
C11	H27	1.093476
C11	H28	1.091113
C11	H26	1.090655
C12	H29	1.092220
C12	H30	1.091578
C12	H31	1.091522
C13	H33	1.078721
C14	C16	1.392574
C14	C17	1.389056
C15	H34	1.078480
C16	C18	1.381758
C16	H35	1.082255
C17	C19	1.389515
C17	H36	1.080527
C18	C20	1.387802
C18	H37	1.081213
C19	C20	1.382148
C19	H38	1.081217

Solvation input


CPCM Dielectric	-0.03278781Eh
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	-1319.31999951	Eh
Nuclear Repulsion	1727.49540973	Eh
Electronic Energy	-3046.81540924	Eh
One Electron Energy	-5235.64933834	Eh
Two Electron Energy	2188.83392910	Eh
Potential Energy	-2634.28074295	Eh
Kinetic Energy	1314.96074344	Eh
Virial Ratio	2.00331512
Dispersion correction	-0.020039625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.19281	-33.70083	1.49198
y	-12.64723	11.26920	-1.37804
z	3.89519	-3.17666	0.71853
μ [Debye]			5.47595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31999951	Eh
CPCM Dielectric	-0.03278781	Eh
Nuclear Repulsion	1727.49540973	Eh
Dispersion correction	-0.020039625	Eh

Report data

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