triticonazole_E_CONF13_water

Title:	triticonazole_E_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205628
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_CONF13_water
O	0.976029	0.597675	-1.291388
N	0.831187	-2.136198	-0.422493
N	0.702149	-2.869853	0.685999
N	-1.146365	-3.027077	-0.575474
C	3.327305	0.781118	-0.497657
C	1.925072	0.103135	-0.385190
C	4.026883	0.296464	0.781284
C	1.615841	0.288175	1.086351
C	2.916894	0.143454	1.838087
C	2.035474	-1.393451	-0.710386
C	3.156084	2.301847	-0.445476
C	4.094836	0.419187	-1.761486
C	0.461781	0.581598	1.678641
C	-0.278669	-2.231182	-1.153811
C	-0.495469	-3.378041	0.548345
H	4.803313	0.994462	1.096469
H	4.527274	-0.657979	0.604550
H	2.991684	0.891464	2.627660
H	2.972863	-0.830818	2.328939
H	2.840719	-1.867365	-0.153890
H	2.256665	-1.518285	-1.770387
H	2.601685	2.638234	0.434012
H	4.134955	2.782200	-0.408658
H	2.649748	2.690720	-1.331508
H	5.041853	0.961307	-1.791405
H	4.337764	-0.642483	-1.819887
H	3.538650	0.688999	-2.661476
H	0.774242	1.514736	-1.081130
H	-0.404006	-1.733294	-2.101184
H	-0.913322	-4.041423	1.289513
C	-0.869222	0.786250	1.066678
C	-3.417763	1.185884	0.019976
C	-1.197522	1.973977	0.415856
C	-1.860276	-0.180838	1.209950
C	-3.130263	0.006377	0.686808
C	-2.461189	2.178822	-0.117087
H	-0.463178	2.766796	0.332880
H	-1.640430	-1.101096	1.734963
H	-3.882307	-0.762566	0.799097
H	-2.692768	3.104373	-0.626111
Cl	-5.002007	1.428317	-0.643038
H	0.479422	0.675419	2.762750

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	1.402301
O1	H28	0.962251
N2	C10	1.443905
N2	N3	1.335535
N2	C14	1.332527
N3	C15	1.308240
N4	C15	1.345292
N4	C14	1.311800
C5	C6	1.561591
C5	C7	1.536226
C5	C11	1.531227
C5	C12	1.522288
C6	C10	1.535484
C6	C8	1.515024
C7	C9	1.540234
C7	H17	1.092057
C7	H16	1.090590
C8	C9	1.509566
C8	C13	1.329947
C9	H19	1.092371
C9	H18	1.090201
C10	H21	1.090005
C10	H20	1.087521
C11	H22	1.092709
C11	H24	1.092086
C11	H23	1.091001
C12	H27	1.091844
C12	H25	1.091618
C12	H26	1.090673
C13	C31	1.479172
C13	H42	1.088304
C14	H29	1.077552
C15	H30	1.078891
C31	C33	1.393573
C31	C34	1.392111
C32	Cl41	1.734414
C32	C36	1.385549
C32	C35	1.385120
C33	C36	1.386667
C33	H37	1.083840
C34	C35	1.386216
C34	H38	1.082056
C35	H39	1.081412
C36	H40	1.081378

Solvation input


CPCM Dielectric	-0.02913861Eh
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	-1359.60937518	Eh
Nuclear Repulsion	2014.05569131	Eh
Electronic Energy	-3373.66506649	Eh
One Electron Energy	-5859.54874729	Eh
Two Electron Energy	2485.88368081	Eh
Potential Energy	-2714.61720023	Eh
Kinetic Energy	1355.00782505	Eh
Virial Ratio	2.00339596
Dispersion correction	-0.026275930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.79283	-36.09213	2.70069
y	4.15830	-2.80109	1.35722
z	0.89248	-0.73546	0.15702
μ [Debye]			7.69306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60937518	Eh
Final Single Point Energy	-1359.63565111
CPCM Dielectric	-0.02913861	Eh
Nuclear Repulsion	2014.05569131	Eh
Dispersion correction	-0.026275930	Eh

Report data

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