triadimenol_RR_CONF45_octanol

Title:	triadimenol_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205752
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF45_octanol
Cl	-5.382396	-0.451044	0.683743
O	3.504556	0.827049	0.371122
O	0.385936	-0.699951	-0.308624
N	1.095545	1.481268	-0.655700
N	1.027871	1.452227	-1.987186
N	0.947727	3.561597	-1.238227
C	3.072530	-1.576334	0.636262
C	2.725322	-0.252008	-0.092585
C	1.294127	0.264293	0.107762
C	2.588999	-1.571669	2.085802
C	2.495556	-2.785797	-0.105390
C	4.599553	-1.723266	0.626404
C	1.056463	2.743302	-0.221773
C	-0.937272	-0.563987	-0.036313
C	0.933250	2.719560	-2.291837
C	-1.769656	-1.506992	-0.632817
C	-1.483290	0.412124	0.787211
C	-3.133371	-1.477984	-0.410388
C	-2.854284	0.442922	1.007172
C	-3.672051	-0.497159	0.409246
H	2.880425	-0.408808	-1.169315
H	1.159343	0.535658	1.161124
H	2.964093	-0.708029	2.638704
H	1.500056	-1.578138	2.166507
H	2.944266	-2.463932	2.605545
H	2.747806	-2.761662	-1.168145
H	1.414525	-2.866918	-0.022105
H	2.917985	-3.706146	0.303010
H	5.009855	-1.673100	-0.386009
H	4.880653	-2.695224	1.035236
H	5.099162	-0.967592	1.233089
H	4.351172	0.821253	-0.082337
H	1.106212	3.011630	0.822042
H	0.847010	3.053319	-3.314273
H	-1.346586	-2.267537	-1.275867
H	-0.880838	1.161397	1.279936
H	-3.768320	-2.217482	-0.878611
H	-3.268540	1.208676	1.647988

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	1.732846
O2	C8	1.409466
O2	H32	0.960426
O3	C9	1.388508
O3	C14	1.357762
N4	C9	1.450289
N4	C13	1.335122
N4	N5	1.333521
N5	C15	1.306866
N6	C15	1.348825
N6	C13	1.309431
C7	C8	1.551003
C7	C12	1.534107
C7	C11	1.531583
C7	C10	1.528067
C8	C9	1.534609
C8	H21	1.099086
C9	H22	1.096074
C10	H25	1.092008
C10	H24	1.091949
C10	H23	1.091911
C11	H26	1.092548
C11	H28	1.091915
C11	H27	1.087265
C12	H29	1.093547
C12	H30	1.091267
C12	H31	1.090284
C13	H33	1.078900
C14	C16	1.392099
C14	C17	1.388928
C15	H34	1.078985
C16	C18	1.382040
C16	H35	1.082095
C17	C19	1.388869
C17	H36	1.080341
C18	C20	1.387081
C18	H37	1.081319
C19	C20	1.382031
C19	H38	1.081033

Solvation input


CPCM Dielectric	-0.02811861Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32769712	Eh
Nuclear Repulsion	1729.74760952	Eh
Electronic Energy	-3049.07530664	Eh
One Electron Energy	-5240.16924516	Eh
Two Electron Energy	2191.09393852	Eh
Potential Energy	-2634.29022956	Eh
Kinetic Energy	1314.96253244	Eh
Virial Ratio	2.00331961
Dispersion correction	-0.020093430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.74183	-34.18809	1.55374
y	-12.86818	11.80384	-1.06434
z	5.25196	-4.40705	0.84491
μ [Debye]			5.24671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32769712	Eh
CPCM Dielectric	-0.02811861	Eh
Nuclear Repulsion	1729.74760952	Eh
Dispersion correction	-0.020093430	Eh

Report data

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