triadimenol_RR_CONF2_water

Title:	triadimenol_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205736
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_CONF2_water
Cl	-5.407990	-0.541646	0.890487
O	3.577670	0.520467	-0.597947
O	0.258568	-0.673574	-0.586870
N	1.118246	1.483743	-0.660917
N	1.176882	2.597487	0.074289
N	1.091818	3.096667	-2.110174
C	3.063232	-1.507957	0.684244
C	2.608323	-0.472521	-0.371791
C	1.234050	0.173795	-0.056182
C	3.437140	-0.831341	2.006129
C	1.969278	-2.542761	0.955305
C	4.289984	-2.236633	0.129809
C	1.083467	1.795390	-1.957300
C	-1.038124	-0.571887	-0.187311
C	1.152365	3.534048	-0.837172
C	-1.533404	0.406939	0.664828
C	-1.892976	-1.543997	-0.700034
C	-2.882672	0.409701	0.997029
C	-3.234814	-1.538546	-0.370001
C	-3.724750	-0.556742	0.479711
H	2.491068	-0.991036	-1.329387
H	1.103254	0.330891	1.019238
H	2.608909	-0.270397	2.444123
H	3.725583	-1.587674	2.737491
H	4.290900	-0.155585	1.916049
H	1.620647	-3.021738	0.039173
H	1.103051	-2.123577	1.470025
H	2.366998	-3.326560	1.602542
H	5.118653	-1.556816	-0.069522
H	4.054587	-2.759063	-0.800068
H	4.643639	-2.982566	0.843604
H	3.835829	0.919732	0.239815
H	1.045072	1.062400	-2.747423
H	1.174726	4.579393	-0.573529
H	-0.909378	1.185643	1.080175
H	-1.503336	-2.307322	-1.360863
H	-3.262793	1.176638	1.657535
H	-3.889640	-2.298587	-0.773230

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	1.732704
O2	C8	1.405989
O2	H32	0.963278
O3	C9	1.396864
O3	C14	1.360661
N4	C9	1.447439
N4	N5	1.335811
N4	C13	1.333770
N5	C15	1.307099
N6	C15	1.347406
N6	C13	1.310253
C7	C8	1.547346
C7	C10	1.531338
C7	C12	1.530780
C7	C11	1.530042
C8	C9	1.551116
C8	H21	1.095261
C9	H22	1.094676
C10	H25	1.092551
C10	H23	1.092000
C10	H24	1.090930
C11	H28	1.091530
C11	H27	1.091330
C11	H26	1.090991
C12	H30	1.092253
C12	H31	1.091325
C12	H29	1.090218
C13	H33	1.078445
C14	C17	1.392356
C14	C16	1.389080
C15	H34	1.078311
C16	C18	1.389564
C16	H35	1.080880
C17	C19	1.381840
C17	H36	1.082210
C18	C20	1.382290
C18	H37	1.081181
C19	C20	1.387799
C19	H38	1.081228

Solvation input


CPCM Dielectric	-0.02927021Eh
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	-1319.31919204	Eh
Nuclear Repulsion	1725.05820316	Eh
Electronic Energy	-3044.37739520	Eh
One Electron Energy	-5230.25716162	Eh
Two Electron Energy	2185.87976641	Eh
Potential Energy	-2634.27224841	Eh
Kinetic Energy	1314.95305637	Eh
Virial Ratio	2.00332037
Dispersion correction	-0.020264970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.04876	-34.12101	0.92775
y	-12.42530	10.88107	-1.54423
z	5.73421	-4.70290	1.03131
μ [Debye]			5.27627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31919204	Eh
Final Single Point Energy	-1319.33945701
CPCM Dielectric	-0.02927021	Eh
Nuclear Repulsion	1725.05820316	Eh
Dispersion correction	-0.020264970	Eh

Report data

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