triticonazole_E_CONF17_water

Title:	triticonazole_E_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205626
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_CONF17_water
O	1.427063	0.908189	-1.413613
N	0.630145	-1.725016	-0.559411
N	0.242057	-2.437615	0.502277
N	-1.458943	-2.194094	-0.940146
C	3.665837	0.632686	-0.399486
C	2.150171	0.252577	-0.403224
C	4.114800	0.161066	0.985375
C	1.720036	0.543691	1.028058
C	2.952775	0.522581	1.910352
C	1.982827	-1.244128	-0.703954
C	3.803235	2.156660	-0.487903
C	4.473441	0.007687	-1.528966
C	0.508465	0.734835	1.556407
C	-0.396080	-1.579790	-1.399231
C	-1.013079	-2.685155	0.230536
H	5.054690	0.624923	1.287640
H	4.286073	-0.918407	0.985338
H	3.107671	1.506023	2.360433
H	2.843987	-0.181066	2.736903
H	2.603869	-1.850254	-0.049123
H	2.298965	-1.443608	-1.728324
H	3.547077	2.534924	-1.479451
H	3.187494	2.689696	0.240739
H	4.838875	2.444327	-0.301163
H	5.497646	0.384656	-1.507757
H	4.535175	-1.078879	-1.455581
H	4.057430	0.257176	-2.507243
H	1.455555	1.856656	-1.249764
H	-0.320002	-1.050408	-2.334687
H	-1.631596	-3.259250	0.902667
C	-0.851649	0.738862	0.992310
C	-3.511353	0.683513	0.143730
C	-1.266734	1.468728	-0.121127
C	-1.823826	0.015246	1.689199
C	-3.143090	-0.025771	1.273740
C	-2.584107	1.440974	-0.551046
H	-0.574442	2.101268	-0.652516
H	-1.541473	-0.537417	2.576459
H	-3.869868	-0.604935	1.826823
H	-2.880690	2.018927	-1.415809
Cl	-5.159676	0.641457	-0.393993
H	0.503089	0.838523	2.640135

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	1.404848
O1	H28	0.962937
N2	C10	1.442877
N2	N3	1.336260
N2	C14	1.333989
N3	C15	1.307855
N4	C15	1.345523
N4	C14	1.310651
C5	C6	1.562607
C5	C11	1.532708
C5	C7	1.530305
C5	C12	1.522686
C6	C10	1.535763
C6	C8	1.522607
C7	C9	1.528587
C7	H17	1.092976
C7	H16	1.090835
C8	C9	1.516092
C8	C13	1.335512
C9	H18	1.092577
C9	H19	1.090936
C10	H21	1.090445
C10	H20	1.087146
C11	H23	1.092787
C11	H22	1.091727
C11	H24	1.090951
C12	H27	1.091941
C12	H25	1.091582
C12	H26	1.090790
C13	C31	1.472458
C13	H42	1.088690
C14	H29	1.077549
C15	H30	1.078846
C31	C34	1.397999
C31	C33	1.394540
C32	Cl41	1.734325
C32	C36	1.384285
C32	C35	1.384061
C33	C36	1.386028
C33	H37	1.077845
C34	C35	1.383744
C34	H38	1.082770
C35	H39	1.081452
C36	H40	1.081576

Solvation input


CPCM Dielectric	-0.03077304Eh
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	-1359.60729825	Eh
Nuclear Repulsion	2031.97191796	Eh
Electronic Energy	-3391.57921621	Eh
One Electron Energy	-5895.73007793	Eh
Two Electron Energy	2504.15086172	Eh
Potential Energy	-2714.61752138	Eh
Kinetic Energy	1355.01022313	Eh
Virial Ratio	2.00339265
Dispersion correction	-0.027003328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.73871	-38.66719	3.07152
y	5.02862	-3.83308	1.19554
z	1.27168	-1.00633	0.26535
μ [Debye]			8.40485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60729825	Eh
Final Single Point Energy	-1359.63430158
CPCM Dielectric	-0.03077304	Eh
Nuclear Repulsion	2031.97191796	Eh
Dispersion correction	-0.027003328	Eh

Report data

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