tolprocarb_CONF22_water

Title:	tolprocarb_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399724
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_CONF22_water
F	-0.713504	-3.929320	-0.979799
F	-0.098957	-3.648877	1.057840
F	-2.197477	-3.796015	0.581148
O	0.113620	-1.301842	-0.475567
O	0.708660	-0.718875	1.626893
O	0.571948	1.964739	-1.952583
N	2.076718	-0.335761	-0.156780
N	1.147223	2.319071	0.203232
C	2.948733	0.637440	0.472238
C	4.430681	0.347855	0.202142
C	2.558026	2.061119	0.041429
C	4.770691	0.234712	-1.281128
C	4.891028	-0.895133	0.953806
C	0.955873	-0.768896	0.439582
C	0.247559	2.139854	-0.778867
C	-1.192021	2.192032	-0.391665
C	-1.652516	1.848529	0.877489
C	-2.125645	2.541163	-1.367007
C	-3.944307	2.226303	0.196128
C	-1.125705	-1.806778	-0.027459
C	-3.009841	1.863677	1.161401
C	-3.476828	2.566538	-1.073248
C	-5.408372	2.264926	0.508311
C	-1.028281	-3.303710	0.160218
H	2.791147	0.562522	1.549302
H	4.976989	1.206318	0.607263
H	3.116734	2.774115	0.647310
H	2.829978	2.242457	-0.996699
H	5.849663	0.142185	-1.410184
H	4.319295	-0.649548	-1.736173
H	4.453870	1.105574	-1.856168
H	4.708499	-0.806608	2.026180
H	4.377285	-1.790739	0.600323
H	5.960743	-1.056999	0.813614
H	2.093398	-0.368390	-1.167405
H	0.819302	2.459096	1.145926
H	-0.971428	1.533251	1.657589
H	-1.795611	2.800919	-2.364241
H	-1.860345	-1.593408	-0.803722
H	-1.462588	-1.340674	0.898944
H	-3.345249	1.579601	2.151221
H	-4.182894	2.848031	-1.845181
H	-5.743427	3.290759	0.674040
H	-6.001778	1.864585	-0.313600
H	-5.642199	1.695097	1.406377

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	1.337950
F2	C24	1.337351
F3	C24	1.336625
O4	C20	1.411272
O4	C14	1.353115
O5	C14	1.213805
O6	C15	1.230245
N7	C14	1.341472
N7	H35	1.011289
N7	C9	1.450239
N8	C15	1.343887
N8	C11	1.443289
N8	H36	1.007875
C9	C10	1.533943
C9	H25	1.091106
C9	C11	1.537891
C10	H26	1.095232
C10	C12	1.525942
C10	C13	1.523790
C11	H28	1.088371
C11	H27	1.089775
C12	H30	1.092126
C12	H29	1.090595
C12	H31	1.090618
C13	H32	1.091393
C13	H34	1.090937
C13	H33	1.091326
C15	C16	1.491656
C16	C17	1.393127
C16	C18	1.394575
C17	C21	1.386783
C17	H37	1.082514
C18	H38	1.082068
C18	C22	1.382980
C19	C21	1.391573
C19	C23	1.497477
C19	C22	1.394852
C20	C24	1.511793
C20	H39	1.089866
C20	H40	1.090397
C21	H41	1.083024
C22	H42	1.083350
C23	H44	1.089927
C23	H43	1.091816
C23	H45	1.088992

Solvation input


CPCM Dielectric	-0.04528912Eh
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	-1257.31183707	Eh
Nuclear Repulsion	2248.12419229	Eh
Electronic Energy	-3505.43602935	Eh
One Electron Energy	-6192.05077400	Eh
Two Electron Energy	2686.61474464	Eh
Potential Energy	-2509.50561660	Eh
Kinetic Energy	1252.19377953	Eh
Virial Ratio	2.00408727
Dispersion correction	-0.023864398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.18594	-17.26869	-0.08275
y	27.93288	-26.29115	1.64173
z	0.80261	0.11070	0.91331
μ [Debye]			4.77984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31183707	Eh
Final Single Point Energy	-1257.33570146
CPCM Dielectric	-0.04528912	Eh
Nuclear Repulsion	2248.12419229	Eh
Dispersion correction	-0.023864398	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License