triadimenol_RR_CONF12_water

Title:	triadimenol_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467014
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_CONF12_water
Cl	-5.475422	0.856335	0.312551
O	2.734003	-1.011242	-1.605527
O	-0.014627	-0.833638	-0.991310
N	1.253815	0.764732	0.124307
N	1.929281	1.481263	-0.781873
N	1.234811	2.857775	0.758023
C	3.292172	-1.623094	0.670758
C	2.185829	-1.496674	-0.397136
C	0.963366	-0.664098	-0.002521
C	4.288874	-2.671657	0.164005
C	4.053494	-0.324014	0.944837
C	2.679595	-2.132776	1.976681
C	0.831266	1.629936	1.035369
C	-1.286518	-0.427700	-0.653052
C	1.916880	2.732201	-0.371784
C	-1.989310	-1.073496	0.354531
C	-1.861738	0.617326	-1.357451
C	-3.281006	-0.675120	0.655893
C	-3.159395	1.012421	-1.065649
C	-3.855874	0.365073	-0.058254
H	1.780516	-2.506340	-0.539084
H	0.597419	-0.958676	0.982455
H	5.041907	-2.866438	0.929008
H	3.793967	-3.619113	-0.060946
H	4.814014	-2.345037	-0.733431
H	4.481017	0.112734	0.041433
H	4.887193	-0.538139	1.616292
H	3.446197	0.433189	1.443493
H	3.472212	-2.404771	2.674821
H	2.064517	-3.020836	1.815336
H	2.064767	-1.380804	2.475160
H	2.201037	-1.323951	-2.345989
H	0.240195	1.324493	1.884617
H	2.412710	3.519632	-0.915684
H	-1.543287	-1.895613	0.900186
H	-1.309685	1.118165	-2.142186
H	-3.830378	-1.181462	1.437428
H	-3.611517	1.823492	-1.619615
H	2.409134	1.014141	-1.552356

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	1.732562
O2	H32	0.964429
O2	C8	1.412922
O3	C9	1.401042
O3	C14	1.377284
N4	C13	1.325579
N4	C9	1.463558
N4	N5	1.338220
N5	C15	1.316500
N5	H39	1.020836
N6	C15	1.325689
N6	C13	1.321877
C7	C12	1.529857
C7	C10	1.532872
C7	C8	1.542846
C7	C11	1.530470
C8	C9	1.530791
C8	H21	1.097202
C9	H22	1.091270
C10	H25	1.089883
C10	H24	1.092341
C10	H23	1.090976
C11	H26	1.090717
C11	H28	1.091249
C11	H27	1.091675
C12	H31	1.091768
C12	H29	1.090698
C12	H30	1.092247
C13	H33	1.078834
C14	C16	1.387873
C14	C17	1.385329
C15	H34	1.077832
C16	H35	1.082845
C16	C18	1.384919
C17	H36	1.082318
C17	C19	1.387502
C18	C20	1.386535
C18	H37	1.081198
C19	C20	1.385275
C19	H38	1.081263

Solvation input


CPCM Dielectric	-0.11758376Eh
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	-1319.76468057	Eh
Nuclear Repulsion	1762.96191052	Eh
Electronic Energy	-3082.72659108	Eh
One Electron Energy	-5283.63136047	Eh
Two Electron Energy	2200.90476939	Eh
Potential Energy	-2635.01808572	Eh
Kinetic Energy	1315.25340515	Eh
Virial Ratio	2.00342997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.63010	-35.31568	3.31442
y	-14.97363	15.24849	0.27486
z	5.44142	-6.00362	-0.56220
μ [Debye]			8.57343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76468057	Eh
Dispersion correction	-0.02182291	Eh
Final Single Point Energy	-1319.78650348	Eh
CPCM Dielectric	-0.11758376	Eh
Nuclear Repulsion	1762.96191052	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License