triadimenol_RR_CONF47_water

Title:	triadimenol_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205721
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF47_water
Cl	-5.302706	-2.048769	0.814791
O	1.876559	-0.930556	-1.511792
O	-0.342142	0.641648	-0.763279
N	1.574801	1.800827	-0.401056
N	2.219390	1.854453	-1.573936
N	2.538438	3.745502	-0.416891
C	2.834139	-0.865119	0.769313
C	1.605299	-0.677595	-0.155150
C	0.833334	0.644155	0.017870
C	3.276964	-2.325320	0.628365
C	4.023751	0.031516	0.419959
C	2.426455	-0.623987	2.224327
C	1.777211	2.935723	0.274100
C	-1.447764	-0.013461	-0.324666
C	2.781477	3.033477	-1.535132
C	-1.577353	-0.611456	0.924126
C	-2.515936	-0.048616	-1.218742
C	-2.768003	-1.236367	1.272097
C	-3.700405	-0.669498	-0.870621
C	-3.821299	-1.263909	0.377662
H	0.895731	-1.456375	0.148981
H	0.596604	0.814175	1.069767
H	2.464316	-3.016064	0.864982
H	3.625069	-2.551193	-0.379594
H	4.098137	-2.538643	1.314698
H	4.882151	-0.255772	1.030287
H	3.843747	1.087757	0.621874
H	4.330613	-0.071474	-0.621876
H	2.225010	0.426914	2.442037
H	3.230947	-0.930954	2.894589
H	1.540372	-1.201131	2.502327
H	2.339608	-0.166378	-1.883948
H	1.352981	3.124871	1.247567
H	3.389714	3.397508	-2.347678
H	-0.779825	-0.613087	1.654261
H	-2.416946	0.416135	-2.191049
H	-2.856279	-1.699238	2.245202
H	-4.522108	-0.688227	-1.573168

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	1.732528
O2	C8	1.406431
O2	H32	0.967927
O3	C9	1.411362
O3	C14	1.357921
N4	C9	1.436371
N4	N5	1.339410
N4	C13	1.335962
N5	C15	1.306731
N6	C15	1.347780
N6	C13	1.308693
C7	C8	1.549143
C7	C10	1.532367
C7	C12	1.530169
C7	C11	1.530091
C8	C9	1.540418
C8	H21	1.096577
C9	H22	1.091529
C10	H23	1.092480
C10	H25	1.091277
C10	H24	1.090035
C11	H26	1.091735
C11	H28	1.090959
C11	H27	1.090328
C12	H31	1.093399
C12	H29	1.091957
C12	H30	1.091186
C13	H33	1.078604
C14	C17	1.393413
C14	C16	1.390638
C15	H34	1.078287
C16	C18	1.388973
C16	H35	1.081273
C17	C19	1.381901
C17	H36	1.082208
C18	C20	1.382102
C18	H37	1.081192
C19	C20	1.387858
C19	H38	1.081258

Solvation input


CPCM Dielectric	-0.03357056Eh
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	-1319.31983285	Eh
Nuclear Repulsion	1725.66001553	Eh
Electronic Energy	-3044.97984837	Eh
One Electron Energy	-5231.46137248	Eh
Two Electron Energy	2186.48152410	Eh
Potential Energy	-2634.26927272	Eh
Kinetic Energy	1314.94943987	Eh
Virial Ratio	2.00332362
Dispersion correction	-0.020536218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.74820	-33.12594	0.62226
y	-2.77576	2.88909	0.11333
z	7.24672	-5.57735	1.66936
μ [Debye]			4.53753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31983285	Eh
CPCM Dielectric	-0.03357056	Eh
Nuclear Repulsion	1725.66001553	Eh
Dispersion correction	-0.020536218	Eh

Report data

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