flumorph_Z_CONF4_water

Title:	flumorph_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399144
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_CONF4_water
F	-6.631679	0.557494	0.257521
O	3.222363	-2.683903	2.371464
O	0.939959	-2.659242	-1.918645
O	2.826075	1.898537	-1.878095
O	2.654114	3.576083	0.064330
N	1.506880	-2.112810	0.201226
C	1.205720	-1.620568	1.533832
C	2.928287	-2.334788	-0.010400
C	1.831970	-2.534345	2.571157
C	3.492225	-3.213343	1.088872
C	0.633837	-2.197648	-0.816410
C	-1.181331	-0.508243	-0.362857
C	-0.773199	-1.765033	-0.595794
C	-0.229932	0.616795	-0.264707
C	-2.619105	-0.217085	-0.180842
C	0.818142	0.738930	-1.185669
C	-0.324171	1.538250	0.766922
C	1.775663	1.724965	-1.047221
C	-3.450019	-1.109837	0.497315
C	-3.180288	0.953904	-0.692507
C	1.681907	2.644341	0.016468
C	0.627039	2.544071	0.908626
C	-4.804026	-0.858325	0.647707
C	-4.533258	1.219933	-0.555677
C	-5.322097	0.304847	0.113601
C	2.996681	0.968832	-2.932578
C	2.588560	4.556823	1.082913
H	0.131865	-1.593596	1.699789
H	1.591816	-0.602442	1.648839
H	3.439604	-1.365363	-0.016750
H	3.099295	-2.807398	-0.974002
H	1.686697	-2.104723	3.562979
H	1.333189	-3.512290	2.550186
H	3.083068	-4.228063	0.997867
H	4.575408	-3.278292	0.982187
H	-1.506447	-2.549439	-0.751807
H	0.860180	0.063795	-2.029341
H	-1.125711	1.470801	1.490968
H	-3.034639	-2.008779	0.934065
H	-2.558944	1.666730	-1.218620
H	0.531840	3.239372	1.731468
H	-5.441268	-1.551379	1.181038
H	-4.963960	2.124441	-0.964387
H	3.915368	1.246887	-3.443597
H	2.172176	1.006954	-3.648790
H	3.095916	-0.055488	-2.561347
H	1.673914	5.151125	1.017174
H	3.442881	5.212579	0.933548
H	2.654899	4.114524	2.079860

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	1.341473
O2	C10	1.413568
O2	C9	1.412600
O3	C11	1.233573
O4	C26	1.416119
O4	C18	1.350498
O5	C21	1.347450
O5	C27	1.415507
N6	C7	1.452184
N6	C8	1.454117
N6	C11	1.343497
C7	H29	1.094933
C7	C9	1.517637
C7	H28	1.086938
C8	C10	1.516009
C8	H31	1.086799
C8	H30	1.096025
C9	H32	1.090592
C9	H33	1.097998
C10	H35	1.090360
C10	H34	1.097883
C11	C13	1.488482
C12	C15	1.478207
C12	C13	1.341772
C12	C14	1.476653
C13	H36	1.085028
C14	C17	1.386441
C14	C16	1.400552
C15	C19	1.395464
C15	C20	1.395687
C16	H37	1.081368
C16	C18	1.381405
C17	C22	1.391602
C17	H38	1.082247
C18	C21	1.409069
C19	H39	1.082307
C19	C23	1.385356
C20	H40	1.082120
C20	C24	1.385648
C21	C22	1.385188
C22	H41	1.081469
C23	C25	1.380810
C23	H42	1.082055
C24	C25	1.381153
C24	H43	1.081981
C26	H46	1.094025
C26	H44	1.087401
C26	H45	1.092804
C27	H47	1.092746
C27	H48	1.087286
C27	H49	1.092672

Solvation input


CPCM Dielectric	-0.04739044Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.07298835	Eh
Nuclear Repulsion	2513.79238637	Eh
Electronic Energy	-3782.86537472	Eh
One Electron Energy	-6728.50034584	Eh
Two Electron Energy	2945.63497112	Eh
Potential Energy	-2532.76858434	Eh
Kinetic Energy	1263.69559599	Eh
Virial Ratio	2.00425529
Dispersion correction	-0.026791516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90120	-23.88990	0.01130
y	-0.87378	1.66734	0.79356
z	4.71908	-2.90536	1.81372
μ [Debye]			5.03216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07298835	Eh
Final Single Point Energy	-1269.09977987
CPCM Dielectric	-0.04739044	Eh
Nuclear Repulsion	2513.79238637	Eh
Dispersion correction	-0.026791516	Eh

Report data

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