bitertanol_RS_CONF94_octanol

Title:	bitertanol_RS_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210426
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF94_octanol
O	3.380302	1.804686	1.524891
O	1.214728	0.378026	1.273626
N	1.993903	-0.963387	-0.446934
N	2.492188	-2.042642	0.162229
N	1.372985	-2.632122	-1.685170
C	4.479149	1.120106	-0.465554
C	3.482613	0.716000	0.644744
C	2.066702	0.348024	0.150973
C	4.052975	2.414900	-1.161981
C	5.844631	1.339230	0.195474
C	4.641531	0.018059	-1.514869
C	-0.125266	0.309942	0.994979
C	1.314398	-1.333058	-1.539589
C	-0.787087	1.397880	0.442493
C	-0.817866	-0.855688	1.283704
C	2.103837	-3.016474	-0.617404
C	-2.859960	0.144573	0.448050
C	-2.142342	1.309500	0.171996
C	-2.175884	-0.930067	1.016600
C	-4.301070	0.052038	0.139198
C	-4.847222	-1.130386	-0.363342
C	-5.147771	1.145071	0.332151
C	-6.198077	-1.216916	-0.664602
C	-6.498598	1.058711	0.030243
C	-7.029625	-0.122431	-0.469940
H	3.889033	-0.166042	1.159564
H	1.721530	1.052239	-0.613272
H	4.003727	3.259306	-0.474475
H	4.775439	2.671515	-1.939695
H	3.082124	2.329797	-1.655837
H	6.591627	1.591640	-0.560107
H	6.191264	0.436826	0.705655
H	5.830233	2.150288	0.923036
H	3.767440	-0.095533	-2.156250
H	4.863656	-0.952052	-1.066001
H	5.476069	0.266321	-2.173641
H	2.898266	1.530191	2.311110
H	0.813104	-0.630567	-2.187790
H	-0.252152	2.314106	0.223665
H	-0.300703	-1.698390	1.725051
H	2.355248	-4.045217	-0.411051
H	-2.639830	2.158636	-0.279418
H	-2.707279	-1.839503	1.267029
H	-4.208368	-1.986365	-0.543287
H	-4.754378	2.068086	0.740233
H	-6.599528	-2.140573	-1.061319
H	-7.139067	1.916021	0.193082
H	-8.083511	-0.189338	-0.707026

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	1.403696
O1	H37	0.962209
O2	C8	1.409649
O2	C12	1.370352
N3	C8	1.443119
N3	C13	1.338760
N3	N4	1.335724
N4	C16	1.306519
N5	C16	1.349813
N5	C13	1.308508
C6	C7	1.545687
C6	C10	1.532813
C6	C9	1.530727
C6	C11	1.530339
C7	C8	1.544027
C7	H26	1.099188
C8	H27	1.095049
C9	H30	1.092560
C9	H29	1.092083
C9	H28	1.090005
C10	H32	1.093056
C10	H31	1.092070
C10	H33	1.089665
C11	H36	1.091819
C11	H35	1.091759
C11	H34	1.090095
C12	C14	1.388113
C12	C15	1.386272
C13	H38	1.079330
C14	C18	1.384809
C14	H39	1.083287
C15	C19	1.386034
C15	H40	1.082770
C16	H41	1.078935
C17	C20	1.476736
C17	C18	1.395792
C17	C19	1.395013
C18	H42	1.082728
C19	H43	1.082668
C20	C21	1.396050
C20	C22	1.396014
C21	C23	1.386742
C21	H44	1.083150
C22	C24	1.386845
C22	H45	1.083165
C23	C25	1.388259
C23	H46	1.082446
C24	C25	1.388261
C24	H47	1.082450
C25	H48	1.082295

Solvation input


CPCM Dielectric	-0.02888940Eh
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	-1090.78402855	Eh
Nuclear Repulsion	2151.92186623	Eh
Electronic Energy	-3242.70589478	Eh
One Electron Energy	-5756.62018219	Eh
Two Electron Energy	2513.91428741	Eh
Potential Energy	-2176.79272241	Eh
Kinetic Energy	1086.00869386	Eh
Virial Ratio	2.00439714
Dispersion correction	-0.024942108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.73250	-19.28528	-0.55279
y	9.42996	-8.65157	0.77839
z	-6.09065	5.73604	-0.35461
μ [Debye]			2.58865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78402855	Eh
Final Single Point Energy	-1090.80897066
CPCM Dielectric	-0.0288894	Eh
Nuclear Repulsion	2151.92186623	Eh
Dispersion correction	-0.024942108	Eh

Report data

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