triadimenol_RR_CONF14_water

Title:	triadimenol_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205742
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_CONF14_water
Cl	-5.681348	-0.161945	0.442758
O	2.529301	-1.122054	-1.538943
O	0.028144	-0.998546	-0.578176
N	1.154234	1.002510	-0.169166
N	1.098357	1.940708	0.785810
N	1.376539	2.885204	-1.227668
C	3.582856	-0.866861	0.675166
C	2.320696	-1.213714	-0.150146
C	1.061722	-0.405290	0.163454
C	4.177832	0.504695	0.348760
C	3.264440	-0.953245	2.168796
C	4.636441	-1.934549	0.349289
C	1.318936	1.582756	-1.361809
C	-1.272746	-0.737941	-0.277868
C	1.241863	3.045839	0.103377
C	-2.206801	-1.349059	-1.111210
C	-1.705075	0.058844	0.775174
C	-3.560288	-1.175790	-0.892415
C	-3.066442	0.232494	0.993505
C	-3.985236	-0.382874	0.164216
H	2.049490	-2.242819	0.131230
H	0.865929	-0.453585	1.236729
H	3.575350	1.332153	0.723452
H	5.158050	0.596322	0.821005
H	4.323885	0.644114	-0.723253
H	4.179311	-0.849793	2.754310
H	2.816068	-1.914048	2.432935
H	2.587341	-0.164852	2.499975
H	4.256588	-2.945563	0.516709
H	5.512704	-1.803824	0.986186
H	4.992344	-1.873503	-0.682169
H	3.177234	-1.785528	-1.797138
H	1.377537	1.042242	-2.291041
H	1.242647	4.009971	0.586798
H	-1.870465	-1.967780	-1.933269
H	-1.019624	0.561803	1.442167
H	-4.273288	-1.658642	-1.546235
H	-3.393302	0.854365	1.815689

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	1.732972
O2	C8	1.407364
O2	H32	0.962642
O3	C9	1.403656
O3	C14	1.360299
N4	C9	1.449516
N4	N5	1.339894
N4	C13	1.336491
N5	C15	1.306761
N6	C15	1.347450
N6	C13	1.310604
C7	C8	1.547416
C7	C12	1.534990
C7	C10	1.530262
C7	C11	1.529634
C8	C9	1.528695
C8	H21	1.100810
C9	H22	1.092056
C10	H24	1.091897
C10	H25	1.090863
C10	H23	1.089984
C11	H27	1.092680
C11	H26	1.091109
C11	H28	1.090736
C12	H29	1.092917
C12	H31	1.092840
C12	H30	1.091130
C13	H33	1.076597
C14	C16	1.392976
C14	C17	1.389486
C15	H34	1.078539
C16	C18	1.381963
C16	H35	1.082460
C17	C19	1.389656
C17	H36	1.080597
C18	C20	1.387720
C18	H37	1.081201
C19	C20	1.382237
C19	H38	1.081456

Solvation input


CPCM Dielectric	-0.02976668Eh
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	-1319.32017883	Eh
Nuclear Repulsion	1730.20007271	Eh
Electronic Energy	-3049.52025154	Eh
One Electron Energy	-5241.21280393	Eh
Two Electron Energy	2191.69255239	Eh
Potential Energy	-2634.25892818	Eh
Kinetic Energy	1314.93874935	Eh
Virial Ratio	2.00333204
Dispersion correction	-0.020411717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.25720	-39.58139	1.67581
y	-7.34647	5.41031	-1.93615
z	5.71906	-5.14048	0.57858
μ [Debye]			6.67277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32017883	Eh
Final Single Point Energy	-1319.34059055
CPCM Dielectric	-0.02976668	Eh
Nuclear Repulsion	1730.20007271	Eh
Dispersion correction	-0.020411717	Eh

Report data

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