triadimenol_RR_CONF7_water

Title:	triadimenol_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465992
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_CONF7_water
Cl	-5.693268	0.530817	0.101082
O	2.604318	-0.799137	-1.629214
O	-0.023978	-0.592654	-0.883238
N	1.373682	0.891173	0.233372
N	1.854852	1.668062	-0.744363
N	1.694587	2.897981	1.046466
C	3.265847	-1.706014	0.574983
C	2.141437	-1.398386	-0.440517
C	0.994472	-0.520118	0.062826
C	4.271107	-2.621069	-0.134556
C	4.008182	-0.467816	1.078893
C	2.677212	-2.474229	1.759426
C	1.282784	1.670185	1.303240
C	-1.320152	-0.291965	-0.561756
C	2.044445	2.865341	-0.231615
C	-1.773094	0.054154	0.703464
C	-2.215198	-0.371698	-1.624022
C	-3.124745	0.309113	0.901254
C	-3.559623	-0.120814	-1.424520
C	-4.009518	0.219676	-0.156818
H	1.656896	-2.360554	-0.657003
H	0.683379	-0.850899	1.055429
H	3.783324	-3.491274	-0.580644
H	4.826953	-2.103868	-0.918847
H	5.005588	-2.990006	0.582487
H	3.418940	0.121312	1.782261
H	4.332833	0.183929	0.265824
H	4.906048	-0.777248	1.616968
H	2.008240	-1.864522	2.369430
H	3.478550	-2.817916	2.415186
H	2.122385	-3.355698	1.430267
H	3.067477	-1.456911	-2.159102
H	0.920603	1.304236	2.251400
H	2.436414	3.686658	-0.809622
H	-1.124012	0.123571	1.564774
H	-1.857589	-0.639992	-2.609670
H	-3.471504	0.574369	1.890489
H	-4.247651	-0.193709	-2.255713
H	2.062538	1.306148	-1.672138

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	1.731570
O2	H32	0.963309
O2	C8	1.409382
O3	C9	1.391955
O3	C14	1.368880
N4	N5	1.338300
N4	C13	1.326552
N4	C9	1.471268
N5	C15	1.316181
N5	H39	1.017291
N6	C13	1.320226
N6	C15	1.325503
C7	C10	1.533401
C7	C12	1.529559
C7	C11	1.529092
C7	C8	1.546018
C8	C9	1.529784
C8	H21	1.098824
C9	H22	1.091538
C10	H25	1.090746
C10	H24	1.091592
C10	H23	1.092787
C11	H27	1.091444
C11	H26	1.090415
C11	H28	1.091529
C12	H30	1.091002
C12	H29	1.091499
C12	H31	1.092321
C13	H33	1.078935
C14	C16	1.387709
C14	C17	1.391357
C15	H34	1.078097
C16	C18	1.389635
C16	H35	1.080732
C17	H36	1.082297
C17	C19	1.382108
C18	C20	1.382150
C18	H37	1.081290
C19	H38	1.081470
C19	C20	1.387590

Solvation input


CPCM Dielectric	-0.11942282Eh
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	-1319.76309963	Eh
Nuclear Repulsion	1747.19377707	Eh
Electronic Energy	-3066.95687669	Eh
One Electron Energy	-5252.56747935	Eh
Two Electron Energy	2185.61060266	Eh
Potential Energy	-2634.99259205	Eh
Kinetic Energy	1315.22949243	Eh
Virial Ratio	2.00344701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.67332	-35.40851	4.26481
y	-15.28323	15.57330	0.29007
z	5.14624	-5.52348	-0.37723
μ [Debye]			10.90756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76309963	Eh
Dispersion correction	-0.02094631	Eh
Final Single Point Energy	-1319.78404593	Eh
CPCM Dielectric	-0.11942282	Eh
Nuclear Repulsion	1747.19377707	Eh

Report data

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