triticonazole_E_CONF12_water

Title:	triticonazole_E_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205629
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF12_water
O	0.871566	0.634407	-1.226072
N	0.936329	-2.218827	-0.632608
N	0.953601	-3.079767	0.388630
N	-0.987014	-3.227377	-0.725459
C	3.210023	0.852772	-0.390843
C	1.851492	0.084217	-0.387110
C	3.940087	0.228362	0.812098
C	1.537794	0.055818	1.092681
C	2.840030	-0.198566	1.806756
C	2.054356	-1.347907	-0.905619
C	2.951890	2.337767	-0.120357
C	3.993193	0.721614	-1.689782
C	0.390528	0.307751	1.714111
C	-0.228536	-2.306944	-1.273561
C	-0.215649	-3.658729	0.290118
H	4.641739	0.935735	1.255684
H	4.532677	-0.632651	0.496900
H	2.885332	0.353625	2.744880
H	2.934776	-1.256148	2.063636
H	2.931387	-1.816429	-0.466690
H	2.207399	-1.324527	-1.984411
H	3.901753	2.865712	-0.024123
H	2.407407	2.819314	-0.935757
H	2.396005	2.509171	0.804423
H	3.430842	1.115479	-2.538341
H	4.923087	1.289207	-1.625727
H	4.267056	-0.308992	-1.916991
H	0.603687	1.496229	-0.892776
H	-0.472979	-1.711091	-2.137616
H	-0.519939	-4.433852	0.976120
C	-0.917542	0.658531	1.116293
C	-3.408654	1.343972	0.082364
C	-1.928933	-0.291492	1.006024
C	-1.194015	1.967599	0.724301
C	-2.428923	2.316502	0.197907
C	-3.171789	0.040338	0.488787
H	-1.745868	-1.308961	1.325442
H	-0.437406	2.736192	0.834931
H	-2.620153	3.334664	-0.112702
H	-3.943881	-0.712168	0.403602
Cl	-4.956553	1.766145	-0.574625
H	0.399334	0.273147	2.801507

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.402434
O1	H28	0.962072
N2	C10	1.443267
N2	N3	1.335830
N2	C14	1.332477
N3	C15	1.308452
N4	C15	1.346278
N4	C14	1.312593
C5	C6	1.560864
C5	C7	1.539464
C5	C11	1.531341
C5	C12	1.522432
C6	C10	1.536550
C6	C8	1.512942
C7	C9	1.543288
C7	H17	1.091722
C7	H16	1.090624
C8	C9	1.506796
C8	C13	1.328858
C9	H19	1.092449
C9	H18	1.089515
C10	H21	1.089844
C10	H20	1.086902
C11	H24	1.092523
C11	H23	1.092349
C11	H22	1.090975
C12	H25	1.091522
C12	H26	1.091315
C12	H27	1.090309
C13	C31	1.480365
C13	H42	1.087982
C14	H29	1.077675
C15	H30	1.078891
C31	C34	1.394186
C31	C33	1.391982
C32	Cl41	1.733740
C32	C36	1.385910
C32	C35	1.385293
C33	C36	1.386483
C33	H37	1.082028
C34	C35	1.387019
C34	H38	1.084173
C35	H39	1.081527
C36	H40	1.081503

Solvation input


CPCM Dielectric	-0.02793053Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60896614	Eh
Nuclear Repulsion	2009.14064122	Eh
Electronic Energy	-3368.74960736	Eh
One Electron Energy	-5849.58091895	Eh
Two Electron Energy	2480.83131159	Eh
Potential Energy	-2714.61457167	Eh
Kinetic Energy	1355.00560552	Eh
Virial Ratio	2.00339730
Dispersion correction	-0.026189537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.63029	-35.15427	2.47602
y	3.59615	-2.20634	1.38981
z	1.62535	-1.34513	0.28022
μ [Debye]			7.25227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60896614	Eh
Final Single Point Energy	-1359.63515568
CPCM Dielectric	-0.02793053	Eh
Nuclear Repulsion	2009.14064122	Eh
Dispersion correction	-0.026189537	Eh

Report data

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