triadimenol_RR_CONF10_water

Title:	triadimenol_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466016
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF10_water
Cl	5.718522	0.090003	0.220381
O	-2.605392	0.643052	-1.759738
O	-0.010087	0.670656	-0.867037
N	-1.223469	-0.989586	0.211630
N	-1.273619	-1.559314	1.430046
N	-1.587713	-3.037646	-0.134769
C	-3.528058	1.193034	0.391299
C	-2.269653	1.170891	-0.501163
C	-1.028799	0.455319	0.059219
C	-4.258856	-0.150255	0.472083
C	-3.161280	1.662965	1.799414
C	-4.487205	2.222534	-0.219411
C	-1.409392	-1.874753	-0.744215
C	1.301328	0.497796	-0.529169
C	-1.502759	-2.811280	1.199065
C	1.752214	0.043996	0.702340
C	2.212378	0.818568	-1.530369
C	3.117496	-0.080311	0.929259
C	3.569804	0.695569	-1.302687
C	4.016826	0.245445	-0.068657
H	-1.939107	2.215378	-0.587403
H	-0.781131	0.835130	1.052010
H	-5.209584	-0.005133	0.988607
H	-4.489916	-0.562632	-0.510056
H	-3.716890	-0.904341	1.041618
H	-4.069473	1.836105	2.378362
H	-2.602086	2.600973	1.779102
H	-2.570114	0.929366	2.349672
H	-5.360298	2.343579	0.423713
H	-4.846448	1.921967	-1.203853
H	-4.012011	3.201080	-0.318323
H	-1.957519	0.933731	-2.410633
H	-1.395679	-1.716157	-1.809068
H	-1.606529	-3.579279	1.946860
H	1.080709	-0.218982	1.507685
H	1.856630	1.170862	-2.489776
H	3.462298	-0.433400	1.891243
H	4.269282	0.951976	-2.086280
H	-1.740261	-3.929274	-0.593989

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.733054
O2	C8	1.405470
O2	H32	0.963275
O3	C14	1.365227
O3	C9	1.393590
N4	C13	1.315951
N4	N5	1.345973
N4	C9	1.465904
N5	C15	1.293552
N6	C13	1.324969
N6	C15	1.355571
N6	H39	1.014472
C7	C8	1.542907
C7	C11	1.529101
C7	C12	1.533884
C7	C10	1.531345
C8	H21	1.098932
C8	C9	1.538112
C9	H22	1.091435
C10	H23	1.091669
C10	H25	1.089377
C10	H24	1.089973
C11	H27	1.092231
C11	H26	1.090859
C11	H28	1.091068
C12	H31	1.092312
C12	H30	1.090194
C12	H29	1.091124
C13	H33	1.076686
C14	C17	1.391154
C14	C16	1.387749
C15	H34	1.076935
C16	C18	1.389582
C16	H35	1.081044
C17	C19	1.381873
C17	H36	1.082187
C18	H37	1.081191
C18	C20	1.382298
C19	H38	1.081218
C19	C20	1.387541

Solvation input


CPCM Dielectric	-0.11848958Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.77366606	Eh
Nuclear Repulsion	1749.24595054	Eh
Electronic Energy	-3069.01961660	Eh
One Electron Energy	-5258.02897418	Eh
Two Electron Energy	2189.00935758	Eh
Potential Energy	-2635.01683660	Eh
Kinetic Energy	1315.24317054	Eh
Virial Ratio	2.00344461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-41.13930	37.83637	-3.30293
y	6.83752	-10.55848	-3.72096
z	2.91842	-3.56139	-0.64297
μ [Debye]			12.75169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77366606	Eh
Dispersion correction	-0.02103151	Eh
Final Single Point Energy	-1319.79469757	Eh
CPCM Dielectric	-0.11848958	Eh
Nuclear Repulsion	1749.24595054	Eh

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