triadimenol_RR_CONF7_water

Title:	triadimenol_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205717
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF7_water
Cl	-5.619691	-0.011449	0.510547
O	2.735261	-0.942294	-1.559379
O	0.059926	-1.016904	-0.526413
N	1.138281	1.028926	-0.317139
N	1.203963	2.047763	0.548717
N	1.054356	2.813979	-1.551997
C	3.565605	-0.980604	0.768742
C	2.383366	-1.147149	-0.211505
C	1.107345	-0.351750	0.130281
C	4.103130	0.449362	0.838437
C	3.130647	-1.425542	2.166675
C	4.692128	-1.908405	0.300718
C	1.037756	1.503762	-1.564539
C	-1.234492	-0.714466	-0.230707
C	1.163050	3.090812	-0.237310
C	-2.190350	-1.390231	-0.984897
C	-1.636223	0.183155	0.750558
C	-3.537318	-1.178744	-0.758195
C	-2.990586	0.396237	0.975504
C	-3.932104	-0.282331	0.224665
H	2.078774	-2.196572	-0.136815
H	0.950484	-0.324405	1.210594
H	5.008248	0.471337	1.447844
H	4.384477	0.849828	-0.139389
H	3.394814	1.141423	1.291194
H	2.709438	-2.433288	2.154739
H	2.391308	-0.760654	2.616162
H	3.990368	-1.438996	2.838184
H	5.512058	-1.889176	1.020429
H	5.103374	-1.611415	-0.664430
H	4.353728	-2.943437	0.216103
H	3.297289	-0.162422	-1.633637
H	0.937650	0.883487	-2.439784
H	1.204593	4.094619	0.154735
H	-1.876880	-2.088546	-1.750031
H	-0.932553	0.733423	1.358497
H	-4.270192	-1.712192	-1.347522
H	-3.294304	1.096479	1.741284

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	1.732933
O2	C8	1.408034
O2	H32	0.964153
O3	C9	1.403839
O3	C14	1.361774
N4	C9	1.451691
N4	N5	1.338675
N4	C13	1.338500
N5	C15	1.306699
N6	C15	1.347907
N6	C13	1.310382
C7	C8	1.544769
C7	C12	1.532617
C7	C11	1.530155
C7	C10	1.529246
C8	C9	1.541981
C8	H21	1.095282
C9	H22	1.091984
C10	H24	1.093468
C10	H23	1.091375
C10	H25	1.088875
C11	H26	1.092296
C11	H27	1.091209
C11	H28	1.090975
C12	H31	1.092230
C12	H29	1.091164
C12	H30	1.090338
C13	H33	1.077412
C14	C16	1.392525
C14	C17	1.389242
C15	H34	1.078450
C16	C18	1.382188
C16	H35	1.082283
C17	C19	1.389354
C17	H36	1.080526
C18	C20	1.387597
C18	H37	1.081193
C19	C20	1.382270
C19	H38	1.081204

Solvation input


CPCM Dielectric	-0.02891816Eh
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	-1319.31879563	Eh
Nuclear Repulsion	1728.89588718	Eh
Electronic Energy	-3048.21468281	Eh
One Electron Energy	-5238.06026798	Eh
Two Electron Energy	2189.84558518	Eh
Potential Energy	-2634.25836759	Eh
Kinetic Energy	1314.93957196	Eh
Virial Ratio	2.00333036
Dispersion correction	-0.020387405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.58082	-39.08727	1.49355
y	-7.61631	6.72217	-0.89414
z	6.70918	-5.82201	0.88717
μ [Debye]			4.96611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31879563	Eh
CPCM Dielectric	-0.02891816	Eh
Nuclear Repulsion	1728.89588718	Eh
Dispersion correction	-0.020387405	Eh

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