tolprocarb_CONF31_water

Title:	tolprocarb_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399714
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_CONF31_water
F	-0.151574	-3.718693	0.858944
F	-2.236935	-3.820553	0.311698
F	-0.704568	-3.878782	-1.208872
O	0.111926	-1.292185	-0.556823
O	0.665834	-0.809821	1.582019
O	0.572946	2.035236	-1.863821
N	2.074676	-0.356177	-0.154280
N	1.146122	2.289993	0.307361
C	2.932254	0.590194	0.534954
C	4.419945	0.303155	0.298546
C	2.555891	2.026800	0.142812
C	4.803465	0.244401	-1.176927
C	4.851454	-0.970164	1.015371
C	0.938494	-0.807509	0.398831
C	0.248381	2.170506	-0.684659
C	-1.190763	2.238084	-0.299229
C	-2.109647	2.681327	-1.250435
C	-1.664509	1.830091	0.945413
C	-3.940306	2.333782	0.291945
C	-1.137189	-1.811957	-0.155447
C	-3.458947	2.738900	-0.953448
C	-3.021157	1.876537	1.231179
C	-5.406849	2.371109	0.592984
C	-1.050709	-3.316213	-0.045657
H	2.742080	0.477321	1.603347
H	4.957725	1.142090	0.753054
H	3.117671	2.719475	0.769591
H	2.832477	2.234538	-0.889281
H	5.883673	0.133387	-1.278266
H	4.347545	-0.610459	-1.681222
H	4.521959	1.144805	-1.724321
H	4.615434	-0.930905	2.080239
H	4.362275	-1.851662	0.597605
H	5.927999	-1.120132	0.921690
H	2.107601	-0.336633	-1.164993
H	0.815335	2.403909	1.252833
H	-1.767511	2.996325	-2.227514
H	-0.994219	1.445902	1.703784
H	-1.858629	-1.555788	-0.931702
H	-1.487641	-1.392270	0.787949
H	-4.153086	3.100957	-1.702387
H	-3.368356	1.546431	2.202440
H	-5.937262	1.593799	0.039600
H	-5.603877	2.213726	1.652314
H	-5.848745	3.324747	0.303274

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	1.337437
F2	C24	1.337607
F3	C24	1.337672
O4	C20	1.411224
O4	C14	1.353292
O5	C14	1.214200
O6	C15	1.230473
N7	C14	1.341843
N7	H35	1.011438
N7	C9	1.451241
N8	C15	1.343250
N8	C11	1.443536
N8	H36	1.008124
C9	C10	1.533462
C9	H25	1.091041
C9	C11	1.535989
C10	H26	1.095261
C10	C12	1.525634
C10	C13	1.523607
C11	H28	1.088518
C11	H27	1.090068
C12	H30	1.092228
C12	H29	1.090616
C12	H31	1.090694
C13	H32	1.091417
C13	H34	1.090970
C13	H33	1.091267
C15	C16	1.491395
C16	C18	1.392849
C16	C17	1.394849
C17	H37	1.082111
C17	C21	1.382797
C18	C22	1.387196
C18	H38	1.082597
C19	C23	1.497587
C19	C22	1.391427
C19	C21	1.395289
C20	C24	1.510735
C20	H39	1.090261
C20	H40	1.090390
C21	H41	1.083432
C22	H42	1.082989
C23	H45	1.090243
C23	H44	1.088930
C23	H43	1.091688

Solvation input


CPCM Dielectric	-0.04554803Eh
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	-1257.31209899	Eh
Nuclear Repulsion	2244.09798171	Eh
Electronic Energy	-3501.41008070	Eh
One Electron Energy	-6183.99680353	Eh
Two Electron Energy	2682.58672283	Eh
Potential Energy	-2509.50249598	Eh
Kinetic Energy	1252.19039699	Eh
Virial Ratio	2.00409019
Dispersion correction	-0.023725328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34665	-17.39292	-0.04627
y	28.01181	-26.39165	1.62017
z	2.81703	-1.82064	0.99639
μ [Debye]			4.83602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31209899	Eh
Final Single Point Energy	-1257.33582432
CPCM Dielectric	-0.04554803	Eh
Nuclear Repulsion	2244.09798171	Eh
Dispersion correction	-0.023725328	Eh

Report data

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