bitertanol_RS_CONF17_octanol

Title:	bitertanol_RS_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210461
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF17_octanol
O	2.999357	2.335899	0.572037
O	1.087803	0.594174	0.898440
N	2.234725	-1.219635	0.017991
N	2.026539	-1.983112	-1.058972
N	2.558246	-3.249246	0.707342
C	4.513576	0.955753	-0.629749
C	3.347576	0.990229	0.384284
C	2.071763	0.218568	-0.026983
C	5.019702	-0.467928	-0.874080
C	4.117087	1.583106	-1.967413
C	5.671004	1.759147	-0.023902
C	-0.233773	0.460395	0.609120
C	2.547147	-1.989880	1.066729
C	-1.108138	1.015413	1.539540
C	-0.741789	-0.177680	-0.515352
C	2.234984	-3.189564	-0.600923
C	-3.009389	0.299087	0.220944
C	-2.473139	0.933516	1.344333
C	-2.116636	-0.248085	-0.696130
C	-4.468335	0.203792	0.018285
C	-5.022952	0.306362	-1.259181
C	-5.329291	0.001913	1.098943
C	-6.392797	0.205651	-1.450425
C	-6.699505	-0.095461	0.908223
C	-7.237792	0.004232	-0.367512
H	3.714828	0.547760	1.324448
H	1.778807	0.469087	-1.050238
H	4.332786	-1.072002	-1.464969
H	5.955692	-0.427688	-1.435110
H	5.230110	-0.997694	0.057859
H	3.331616	1.022058	-2.478924
H	4.977378	1.596391	-2.639882
H	3.775712	2.612786	-1.857959
H	5.422702	2.809967	0.119717
H	6.540458	1.714382	-0.682953
H	5.977244	1.351800	0.943337
H	2.381355	2.401630	1.307868
H	2.749994	-1.602965	2.053060
H	-0.713006	1.521706	2.411443
H	-0.104644	-0.645671	-1.252829
H	2.149190	-4.060588	-1.231549
H	-3.128336	1.394530	2.072726
H	-2.489130	-0.771234	-1.567870
H	-4.381602	0.485441	-2.113529
H	-4.926662	-0.103357	2.098962
H	-6.800971	0.293022	-2.449200
H	-7.347526	-0.258824	1.759808
H	-8.306957	-0.073977	-0.516514

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	C7	1.402617
O1	H37	0.963169
O2	C8	1.402022
O2	C12	1.359473
N3	C8	1.448105
N3	C13	1.338184
N3	N4	1.336446
N4	C16	1.307205
N5	C16	1.348932
N5	C13	1.309689
C6	C7	1.545641
C6	C11	1.533666
C6	C9	1.530598
C6	C10	1.529745
C7	C8	1.546706
C7	H26	1.102071
C8	H27	1.093450
C9	H30	1.092444
C9	H29	1.091994
C9	H28	1.088994
C10	H31	1.092421
C10	H32	1.092013
C10	H33	1.090302
C11	H36	1.093282
C11	H35	1.091926
C11	H34	1.089267
C12	C14	1.392207
C12	C15	1.389121
C13	H38	1.078749
C14	C18	1.381318
C14	H39	1.082902
C15	C19	1.388467
C15	H40	1.081130
C16	H41	1.078764
C17	C20	1.476034
C17	C18	1.397164
C17	C19	1.391916
C18	H42	1.082762
C19	H43	1.082759
C20	C21	1.396438
C20	C22	1.396360
C21	C23	1.386792
C21	H44	1.083194
C22	C24	1.386846
C22	H45	1.083157
C23	C25	1.388268
C23	H46	1.082493
C24	C25	1.388233
C24	H47	1.082504
C25	H48	1.082327

Solvation input


CPCM Dielectric	-0.02803118Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78513571	Eh
Nuclear Repulsion	2130.24586163	Eh
Electronic Energy	-3221.03099734	Eh
One Electron Energy	-5712.97326148	Eh
Two Electron Energy	2491.94226414	Eh
Potential Energy	-2176.77887240	Eh
Kinetic Energy	1085.99373669	Eh
Virial Ratio	2.00441200
Dispersion correction	-0.024175258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.14659	-19.17482	-0.02823
y	7.83321	-7.12946	0.70375
z	-6.00714	6.41139	0.40425
μ [Debye]			2.06416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78513571	Eh
CPCM Dielectric	-0.02803118	Eh
Nuclear Repulsion	2130.24586163	Eh
Dispersion correction	-0.024175258	Eh

Report data

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