tolprocarb_CONF94_water

Title:	tolprocarb_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399665
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_CONF94_water
F	-0.841316	-3.913547	-0.874050
F	-2.735092	-3.418058	0.029580
F	-1.942141	-2.203593	-1.565979
O	0.264791	-1.585405	-0.038824
O	0.825795	-0.583868	1.893625
O	0.704488	1.599349	-1.864520
N	2.207930	-0.536746	0.073695
N	1.372455	2.155292	0.223295
C	3.137116	0.463190	0.565500
C	4.588527	0.055058	0.273205
C	2.771924	1.855073	0.021833
C	5.570834	0.973395	0.992722
C	4.922804	-0.027608	-1.213331
C	1.087430	-0.858399	0.738065
C	0.431735	1.878805	-0.699096
C	-0.985908	1.908352	-0.236562
C	-1.912378	1.141669	-0.942120
C	-1.426506	2.643876	0.861213
C	-3.685345	1.828442	0.551878
C	-0.925624	-2.046967	0.568186
C	-3.236646	1.093968	-0.545183
C	-2.759587	2.607505	1.240992
C	-5.119096	1.764464	0.979510
C	-1.610880	-2.897799	-0.470812
H	3.026697	0.488717	1.650943
H	4.704838	-0.946094	0.699649
H	3.367801	2.609896	0.533596
H	2.996782	1.936495	-1.039725
H	5.579408	1.979717	0.570238
H	5.335704	1.058257	2.055447
H	6.585042	0.580757	0.910868
H	4.905000	0.953281	-1.691497
H	5.927189	-0.431890	-1.346227
H	4.245988	-0.680617	-1.767519
H	2.221607	-0.730870	-0.918252
H	1.075776	2.227437	1.184948
H	-1.595808	0.568403	-1.802454
H	-0.749315	3.274847	1.423595
H	-1.585975	-1.224404	0.853652
H	-0.724628	-2.658975	1.450475
H	-3.935485	0.479601	-1.100312
H	-3.084380	3.200216	2.087266
H	-5.324509	0.833500	1.511778
H	-5.377242	2.586517	1.645434
H	-5.792129	1.796085	0.122634

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	1.336628
F2	C24	1.336007
F3	C24	1.338300
O4	C20	1.413714
O4	C14	1.344927
O5	C14	1.216199
O6	C15	1.229107
N7	H35	1.010856
N7	C14	1.341778
N7	C9	1.450907
N8	C15	1.346181
N8	C11	1.445418
N8	H36	1.008960
C9	C10	1.535774
C9	H25	1.091343
C9	C11	1.538271
C10	H26	1.094389
C10	C13	1.525898
C10	C12	1.525115
C11	H27	1.089371
C11	H28	1.088162
C12	H31	1.090634
C12	H29	1.091444
C12	H30	1.091729
C13	H34	1.091616
C13	H33	1.090823
C13	H32	1.091377
C15	C16	1.491483
C16	C17	1.394260
C16	C18	1.392922
C17	C21	1.383300
C17	H37	1.081215
C18	C22	1.386600
C18	H38	1.083045
C19	C21	1.394391
C19	C23	1.497533
C19	C22	1.392424
C20	H39	1.092778
C20	H40	1.092423
C20	C24	1.507650
C21	H41	1.083509
C22	H42	1.083040
C23	H44	1.088974
C23	H45	1.090050
C23	H43	1.091878

Solvation input


CPCM Dielectric	-0.04506359Eh
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	-1257.31120052	Eh
Nuclear Repulsion	2269.13584704	Eh
Electronic Energy	-3526.44704756	Eh
One Electron Energy	-6233.99094772	Eh
Two Electron Energy	2707.54390017	Eh
Potential Energy	-2509.50374563	Eh
Kinetic Energy	1252.19254511	Eh
Virial Ratio	2.00408775
Dispersion correction	-0.024512124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.31016	-24.65790	0.65225
y	25.66956	-24.88340	0.78616
z	8.95395	-7.21257	1.74138
μ [Debye]			5.13159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31120052	Eh
Final Single Point Energy	-1257.33571264
CPCM Dielectric	-0.04506359	Eh
Nuclear Repulsion	2269.13584704	Eh
Dispersion correction	-0.024512124	Eh

Report data

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