tolprocarb_CONF2_gas

Title:	tolprocarb_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399918
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_CONF2_gas
F	-1.460483	-1.526513	0.860844
F	-2.088609	-2.021831	-1.135364
F	-2.268000	-3.484573	0.437917
O	0.739770	-2.038579	-0.800334
O	1.621105	-1.816004	1.269322
O	0.639641	1.768382	-1.728730
N	2.293144	-0.500413	-0.464922
N	1.089892	1.834443	0.483277
C	3.121954	0.394880	0.308005
C	4.572914	0.382938	-0.194624
C	2.519204	1.813730	0.310607
C	5.157600	-1.024237	-0.136670
C	5.448146	1.348064	0.601200
C	1.559434	-1.467004	0.117960
C	0.242757	1.793986	-0.577717
C	-1.211305	1.780954	-0.251732
C	-1.737255	2.324417	0.916986
C	-2.082350	1.219206	-1.178051
C	-3.973398	1.697718	0.248599
C	-0.112569	-3.056527	-0.343059
C	-3.099377	2.285211	1.159110
C	-3.440918	1.169528	-0.923146
C	-5.442966	1.620121	0.536416
C	-1.492562	-2.504019	-0.041687
H	3.116766	0.012499	1.331785
H	4.567204	0.712800	-1.241631
H	2.971703	2.398217	1.112404
H	2.750953	2.323748	-0.625425
H	5.181568	-1.395642	0.890001
H	4.580239	-1.730782	-0.730752
H	6.180569	-1.032233	-0.515084
H	5.421138	1.113875	1.668179
H	6.487535	1.274346	0.280281
H	5.151421	2.389821	0.478899
H	2.050250	-0.220795	-1.404218
H	0.723884	1.620335	1.395223
H	-1.094832	2.818650	1.635664
H	-1.687506	0.817099	-2.100755
H	0.277638	-3.546752	0.550702
H	-0.196348	-3.796582	-1.140717
H	-3.490734	2.727414	2.067393
H	-4.100742	0.714007	-1.651402
H	-5.803479	2.520768	1.033216
H	-6.024827	1.486406	-0.374613
H	-5.666630	0.776543	1.192352

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	1.330830
F2	C24	1.335630
F3	C24	1.338959
O4	C14	1.357133
O4	C20	1.404208
O5	C14	1.204674
O6	C15	1.217786
N7	C9	1.444262
N7	H35	1.009683
N7	C14	1.346247
N8	H36	1.005709
N8	C11	1.439853
N8	C15	1.358301
C9	C11	1.541574
C9	C10	1.535599
C9	H25	1.092871
C10	C12	1.524912
C10	H26	1.097755
C10	C13	1.526707
C11	H28	1.090863
C11	H27	1.090531
C12	H29	1.092048
C12	H31	1.090746
C12	H30	1.088800
C13	H32	1.092711
C13	H34	1.090074
C13	H33	1.090299
C15	C16	1.490212
C16	C18	1.390089
C16	C17	1.392077
C17	C21	1.384029
C17	H37	1.083269
C18	H38	1.081191
C18	C22	1.383167
C19	C23	1.499497
C19	C21	1.392153
C19	C22	1.391225
C20	C24	1.516730
C20	H39	1.091508
C20	H40	1.091311
C21	H41	1.083366
C22	H42	1.083155
C23	H44	1.089227
C23	H43	1.089929
C23	H45	1.091742

Total SCF energy

	Value	Units
Total Energy	-1257.29145945	Eh
Nuclear Repulsion	2281.24020324	Eh
Electronic Energy	-3538.53166269	Eh
One Electron Energy	-6258.17331465	Eh
Two Electron Energy	2719.64165196	Eh
Potential Energy	-2509.55934629	Eh
Kinetic Energy	1252.26788684	Eh
Virial Ratio	2.00401158
Dispersion correction	-0.023513135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.19255	-24.91743	0.27512
y	18.65557	-18.44764	0.20793
z	3.75123	-3.27840	0.47283
μ [Debye]			1.48753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29145945	Eh
Final Single Point Energy	-1257.31497258
Nuclear Repulsion	2281.24020324	Eh
Dispersion correction	-0.023513135	Eh

Report data

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