tolprocarb_CONF243_water

Title:	tolprocarb_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399721
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_CONF243_water
F	-1.652413	-1.399854	-0.458879
F	-1.348119	-3.298980	-1.414801
F	-2.693012	-3.149805	0.261897
O	0.806141	-2.516001	0.199170
O	0.742483	-0.723126	1.577301
O	0.977075	2.708783	1.074154
N	2.357772	-0.960551	-0.016054
N	1.047889	1.467414	-0.809263
C	3.016222	0.320302	0.173312
C	4.544186	0.159359	0.141326
C	2.488753	1.342554	-0.841322
C	5.237876	1.447567	0.573403
C	5.091838	-0.319270	-1.200040
C	1.260714	-1.324168	0.657298
C	0.396540	2.074591	0.195207
C	-1.086321	1.931943	0.200463
C	-1.840329	1.804233	-0.962093
C	-1.741927	1.920934	1.430795
C	-3.877214	1.626858	0.332291
C	-0.400120	-3.018491	0.731861
C	-3.218227	1.659667	-0.892847
C	-3.114061	1.760385	1.492933
C	-5.363813	1.463027	0.413832
C	-1.528553	-2.712211	-0.226620
H	2.759413	0.663670	1.175522
H	4.777046	-0.603673	0.890507
H	2.942385	2.316815	-0.662464
H	2.759439	1.047007	-1.854415
H	5.132010	2.241151	-0.168085
H	4.842469	1.819786	1.520183
H	6.306128	1.274531	0.708936
H	6.164491	-0.500628	-1.120550
H	4.639229	-1.254761	-1.534178
H	4.948899	0.421416	-1.988633
H	2.622364	-1.515009	-0.817947
H	0.524982	0.840281	-1.400098
H	-1.368619	1.831504	-1.936605
H	-1.176372	2.022595	2.347824
H	-0.631684	-2.608404	1.715091
H	-0.295072	-4.099490	0.827342
H	-3.788226	1.570581	-1.809476
H	-3.602977	1.736407	2.459564
H	-5.802862	1.286277	-0.566897
H	-5.634179	0.626686	1.059579
H	-5.834836	2.353393	0.833875

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	1.338494
F2	C24	1.337396
F3	C24	1.336451
O4	C14	1.355354
O4	C20	1.411142
O5	C14	1.214998
O6	C15	1.229540
N7	H35	1.010181
N7	C14	1.337594
N7	C9	1.452584
N8	H36	1.007876
N8	C11	1.446619
N8	C15	1.342341
C9	C10	1.536750
C9	C11	1.533853
C9	H25	1.090081
C10	H26	1.094401
C10	C13	1.525867
C10	C12	1.525574
C11	H28	1.089484
C11	H27	1.089475
C12	H30	1.091461
C12	H31	1.090630
C12	H29	1.091232
C13	H34	1.091296
C13	H33	1.091626
C13	H32	1.090777
C15	C16	1.489716
C16	C17	1.391537
C16	C18	1.394151
C17	H37	1.083018
C17	C21	1.387190
C18	H38	1.082187
C18	C22	1.382891
C19	C21	1.391511
C19	C22	1.395465
C19	C23	1.497820
C20	H39	1.090199
C20	H40	1.090280
C20	C24	1.511904
C21	H41	1.083072
C22	H42	1.083508
C23	H44	1.090666
C23	H43	1.088960
C23	H45	1.091353

Solvation input


CPCM Dielectric	-0.05609767Eh
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	-1257.31186051	Eh
Nuclear Repulsion	2274.59113975	Eh
Electronic Energy	-3531.90300027	Eh
One Electron Energy	-6245.87708219	Eh
Two Electron Energy	2713.97408193	Eh
Potential Energy	-2509.50113660	Eh
Kinetic Energy	1252.18927608	Eh
Virial Ratio	2.00409090
Dispersion correction	-0.023513314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.42129	-23.75893	0.66236
y	18.86978	-20.91726	-2.04748
z	-0.22912	-1.92847	-2.15759
μ [Debye]			7.74565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31186051	Eh
Final Single Point Energy	-1257.33537383
CPCM Dielectric	-0.05609767	Eh
Nuclear Repulsion	2274.59113975	Eh
Dispersion correction	-0.023513314	Eh

Report data

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