tolprocarb_CONF76_water

Title:	tolprocarb_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399676
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF76_water
F	-1.131206	-3.527035	-1.813199
F	-0.390230	-3.828257	0.179930
F	-2.513565	-3.649926	-0.160650
O	0.021791	-1.210724	-0.700512
O	0.674774	-1.116111	1.462458
O	0.712883	2.144864	-1.565811
N	2.063129	-0.491351	-0.235573
N	1.288157	2.084264	0.616131
C	2.993854	0.289961	0.561469
C	4.448862	-0.069120	0.228418
C	2.687195	1.789455	0.407134
C	5.414750	0.619514	1.187224
C	4.838079	0.210881	-1.219881
C	0.909927	-0.943880	0.283754
C	0.386584	2.118648	-0.379842
C	-1.054572	2.147124	0.006763
C	-1.976410	2.628704	-0.923731
C	-1.531729	1.660075	1.221498
C	-3.811598	2.161479	0.581320
C	-1.257360	-1.684642	-0.337029
C	-3.328509	2.643381	-0.635776
C	-2.890606	1.667831	1.499849
C	-5.279901	2.167088	0.875437
C	-1.318127	-3.181778	-0.533993
H	2.825647	0.016884	1.604203
H	4.532464	-1.147305	0.395745
H	3.267941	2.354874	1.134505
H	2.976374	2.147484	-0.579506
H	6.425079	0.232202	1.050786
H	5.458566	1.697775	1.022816
H	5.135231	0.451287	2.228964
H	4.848362	1.279284	-1.443154
H	5.843066	-0.166475	-1.413804
H	4.174781	-0.273529	-1.938966
H	2.068588	-0.314927	-1.231172
H	0.962932	2.058273	1.569741
H	-1.636187	3.003189	-1.879964
H	-0.864360	1.242045	1.964191
H	-1.982671	-1.208559	-0.997914
H	-1.521616	-1.440007	0.692017
H	-4.023336	3.033562	-1.369844
H	-3.237263	1.277474	2.448637
H	-5.813576	1.482304	0.213921
H	-5.485260	1.864717	1.901103
H	-5.710829	3.156976	0.721665

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	C24	1.338099
F2	C24	1.337391
F3	C24	1.337019
O4	C20	1.411717
O4	C14	1.352321
O5	C14	1.214209
O6	C15	1.230317
N7	C9	1.453263
N7	H35	1.011124
N7	C14	1.343264
N8	C15	1.343867
N8	C11	1.444957
N8	H36	1.007878
C9	C11	1.538292
C9	C10	1.535223
C9	H25	1.090944
C10	H26	1.094290
C10	C13	1.525602
C10	C12	1.525276
C11	H28	1.088700
C11	H27	1.089051
C12	H30	1.091603
C12	H31	1.091629
C12	H29	1.090592
C13	H34	1.091650
C13	H33	1.090872
C13	H32	1.091532
C15	C16	1.492382
C16	C18	1.393010
C16	C17	1.395537
C17	H37	1.081837
C17	C21	1.382500
C18	C22	1.387114
C18	H38	1.082462
C19	C23	1.497481
C19	C22	1.391262
C19	C21	1.395323
C20	H39	1.090642
C20	C24	1.511259
C20	H40	1.090235
C21	H41	1.083458
C22	H42	1.082935
C23	H45	1.090515
C23	H44	1.088849
C23	H43	1.091486

Solvation input


CPCM Dielectric	-0.04470836Eh
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	-1257.31102837	Eh
Nuclear Repulsion	2250.41843999	Eh
Electronic Energy	-3507.72946836	Eh
One Electron Energy	-6196.51624534	Eh
Two Electron Energy	2688.78677698	Eh
Potential Energy	-2509.49146940	Eh
Kinetic Energy	1252.18044103	Eh
Virial Ratio	2.00409732
Dispersion correction	-0.024132154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.79679	-20.80059	-0.00380
y	29.56518	-28.19347	1.37171
z	7.44633	-6.19466	1.25167
μ [Debye]			4.72000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31102837	Eh
Final Single Point Energy	-1257.33516052
CPCM Dielectric	-0.04470836	Eh
Nuclear Repulsion	2250.41843999	Eh
Dispersion correction	-0.024132154	Eh

Report data

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