flumorph_Z_CONF16_octanol

Title:	flumorph_Z_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399158
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF16_octanol
F	-6.280023	0.677527	-0.384395
O	2.951677	-3.259558	3.200924
O	1.600903	-2.093210	-1.167344
O	0.750542	3.539470	-2.340721
O	2.744596	3.721954	-0.736044
N	1.417898	-3.101784	0.849210
C	0.769806	-3.259962	2.137514
C	2.759422	-3.656036	0.821270
C	1.659854	-2.695811	3.233062
C	3.578905	-3.061084	1.951869
C	0.949803	-2.333756	-0.156780
C	-0.835991	-0.576205	-0.189959
C	-0.452995	-1.850144	-0.022377
C	0.125856	0.540589	-0.294550
C	-2.275307	-0.240419	-0.247028
C	-0.049411	1.516027	-1.286007
C	1.195065	0.659868	0.576623
C	0.839029	2.565433	-1.415490
C	-3.176283	-1.066788	-0.919668
C	-2.765333	0.912592	0.368417
C	1.936798	2.666221	-0.534402
C	2.098762	1.712221	0.455400
C	-4.528210	-0.767460	-0.968035
C	-4.114728	1.225024	0.335136
C	-4.973677	0.376574	-0.336153
C	-0.363715	3.538537	-3.208535
C	3.902409	3.842692	0.065505
H	0.578263	-4.322467	2.317897
H	-0.187658	-2.742795	2.157736
H	3.233706	-3.449700	-0.135024
H	2.696957	-4.742901	0.935511
H	1.710945	-1.602169	3.132227
H	1.229562	-2.920844	4.210485
H	4.556555	-3.543248	1.999454
H	3.739788	-1.990219	1.762885
H	-1.206774	-2.611642	0.152500
H	-0.886959	1.427325	-1.965554
H	1.333016	-0.056230	1.376928
H	-2.816196	-1.948070	-1.435044
H	-2.089311	1.574213	0.894762
H	2.920842	1.775298	1.155759
H	-5.219316	-1.407430	-1.501172
H	-4.490156	2.115272	0.823154
H	-0.386914	2.652988	-3.849636
H	-0.263459	4.419562	-3.839141
H	-1.308726	3.605826	-2.662294
H	3.659493	3.975075	1.123486
H	4.426923	4.730223	-0.282595
H	4.566611	2.980541	-0.041753

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.341432
O2	C10	1.411717
O2	C9	1.409840
O3	C11	1.225983
O4	C26	1.412328
O4	C18	1.346340
O5	C27	1.413361
O5	C21	1.344533
N6	C7	1.450783
N6	C11	1.349443
N6	C8	1.451779
C7	C9	1.520091
C7	H29	1.088397
C7	H28	1.094597
C8	H31	1.094636
C8	H30	1.087207
C8	C10	1.517819
C9	H32	1.099468
C9	H33	1.091397
C10	H35	1.099250
C10	H34	1.091121
C11	C13	1.489895
C12	C15	1.479067
C12	C13	1.340780
C12	C14	1.477605
C13	H36	1.085654
C14	C16	1.401850
C14	C17	1.384333
C15	C19	1.395381
C15	C20	1.395827
C16	H37	1.082192
C16	C18	1.381066
C17	C22	1.392412
C17	H38	1.082735
C18	C21	1.411230
C19	H39	1.082559
C19	C23	1.385512
C20	H40	1.082491
C20	C24	1.385492
C21	C22	1.384217
C22	H41	1.081803
C23	C25	1.380771
C23	H42	1.082324
C24	H43	1.082427
C24	C25	1.381409
C26	H45	1.088081
C26	H46	1.093596
C26	H44	1.093502
C27	H47	1.093553
C27	H48	1.088118
C27	H49	1.093605

Solvation input


CPCM Dielectric	-0.04401548Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.08019038	Eh
Nuclear Repulsion	2463.12698955	Eh
Electronic Energy	-3732.20717992	Eh
One Electron Energy	-6627.87592345	Eh
Two Electron Energy	2895.66874353	Eh
Potential Energy	-2532.78003106	Eh
Kinetic Energy	1263.69984068	Eh
Virial Ratio	2.00425762
Dispersion correction	-0.024627310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73667	-21.00971	-0.27304
y	-2.48632	2.23015	-0.25617
z	6.35504	-4.88268	1.47235
μ [Debye]			3.86152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08019038	Eh
Final Single Point Energy	-1269.10481769
CPCM Dielectric	-0.04401548	Eh
Nuclear Repulsion	2463.12698955	Eh
Dispersion correction	-0.024627310	Eh

Report data

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