triticonazole_E_CONF3_water

Title:	triticonazole_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205618
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_CONF3_water
O	1.277657	0.706155	-1.486768
N	0.769357	-2.103928	-0.718206
N	0.556978	-1.972998	-2.032246
N	1.071319	-4.094448	-1.539386
C	3.149110	-0.185851	-0.167639
C	1.624268	0.182049	-0.217813
C	3.786137	1.192826	0.053653
C	1.513615	1.345116	0.769718
C	2.900158	1.844387	1.105377
C	0.682602	-0.966857	0.174817
C	3.693645	-0.840240	-1.432310
C	3.477271	-1.079480	1.033205
C	0.422127	1.926243	1.274410
C	1.076922	-3.369144	-0.443659
C	0.754892	-3.188630	-2.479614
H	3.760733	1.771063	-0.873731
H	4.831093	1.116263	0.358299
H	2.951637	2.933510	1.100171
H	3.193529	1.523208	2.108848
H	-0.350824	-0.627523	0.176687
H	0.900200	-1.324534	1.178243
H	4.776488	-0.948992	-1.342802
H	3.294620	-1.840925	-1.606190
H	3.507663	-0.240398	-2.323204
H	3.151667	-2.109944	0.886271
H	4.558557	-1.113878	1.179231
H	3.039329	-0.728854	1.969298
H	1.133759	-0.036012	-2.094808
H	1.278160	-3.722893	0.555016
H	0.659698	-3.428035	-3.526850
C	-1.011109	1.671497	1.055846
C	-3.757408	1.288939	0.764315
C	-1.860859	1.668833	2.164505
C	-1.581494	1.503710	-0.207218
C	-2.946005	1.311537	-0.358235
C	-3.224397	1.468051	2.031319
H	-1.448425	1.818438	3.154489
H	-0.955809	1.525640	-1.087583
H	-3.368206	1.187383	-1.346178
H	-3.860647	1.456742	2.905588
Cl	-5.463210	1.047758	0.581827
H	0.608164	2.725881	1.988353

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	1.416006
O1	H28	0.970171
N2	C10	1.448429
N2	N3	1.337516
N2	C14	1.330693
N3	C15	1.310370
N4	C15	1.343377
N4	C14	1.314045
C5	C6	1.569398
C5	C7	1.534772
C5	C12	1.532413
C5	C11	1.524512
C6	C10	1.536515
C6	C8	1.529767
C7	C9	1.521714
C7	H16	1.093181
C7	H17	1.091148
C8	C9	1.511436
C8	C13	1.335578
C9	H19	1.093699
C9	H18	1.090351
C10	H20	1.087713
C10	H21	1.087265
C11	H22	1.091965
C11	H23	1.091250
C11	H24	1.089996
C12	H26	1.091644
C12	H27	1.091330
C12	H25	1.090625
C13	C31	1.472016
C13	H42	1.088001
C14	H29	1.078419
C15	H30	1.078462
C31	C33	1.396856
C31	C34	1.396002
C32	Cl41	1.732406
C32	C36	1.386175
C32	C35	1.385281
C33	C36	1.384662
C33	H37	1.082844
C34	C35	1.386228
C34	H38	1.080280
C35	H39	1.081526
C36	H40	1.081336

Solvation input


CPCM Dielectric	-0.02707555Eh
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	-1359.61025005	Eh
Nuclear Repulsion	1967.06616747	Eh
Electronic Energy	-3326.67641752	Eh
One Electron Energy	-5765.18487050	Eh
Two Electron Energy	2438.50845298	Eh
Potential Energy	-2714.60304523	Eh
Kinetic Energy	1354.99279518	Eh
Virial Ratio	2.00340773
Dispersion correction	-0.024539405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.24773	-35.91790	1.32982
y	-1.67993	1.79989	0.11997
z	2.23468	-0.50746	1.72722
μ [Debye]			5.54912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61025005	Eh
Final Single Point Energy	-1359.63478946
CPCM Dielectric	-0.02707555	Eh
Nuclear Repulsion	1967.06616747	Eh
Dispersion correction	-0.024539405	Eh

Report data

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