tolprocarb_CONF42_gas

Title:	tolprocarb_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399906
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_CONF42_gas
F	-2.017675	-1.996887	-1.548196
F	-1.143755	-3.810859	-0.791545
F	-2.914772	-3.001521	0.134430
O	0.266448	-1.502965	-0.117593
O	1.043261	-0.670239	1.821150
O	0.735994	1.887946	-1.741712
N	2.212263	-0.437976	-0.125540
N	1.334843	2.143187	0.425410
C	3.194612	0.491556	0.389192
C	4.568308	0.219662	-0.236855
C	2.739653	1.954834	0.177466
C	5.041468	-1.196590	0.071607
C	5.607023	1.234936	0.234029
C	1.170539	-0.844083	0.632793
C	0.422106	1.986292	-0.571411
C	-1.002533	1.898252	-0.132685
C	-1.473810	2.413937	1.072203
C	-1.895091	1.239585	-0.971045
C	-3.691279	1.568051	0.613843
C	-0.918992	-1.875406	0.548069
C	-2.799648	2.254598	1.434785
C	-3.216704	1.068386	-0.595211
C	-5.115372	1.360977	1.035619
C	-1.746409	-2.676034	-0.432597
H	3.267592	0.303443	1.463652
H	4.466821	0.324780	-1.325143
H	3.305122	2.611338	0.840281
H	2.945886	2.272432	-0.844847
H	6.004441	-1.393557	-0.400802
H	5.168147	-1.337302	1.147284
H	4.338616	-1.950563	-0.279032
H	6.588696	0.988962	-0.171083
H	5.378695	2.252667	-0.081324
H	5.695126	1.231888	1.323011
H	2.093502	-0.476220	-1.127148
H	1.024570	1.977044	1.368678
H	-0.819925	2.973304	1.729982
H	-1.543736	0.853533	-1.917687
H	-1.489711	-0.998579	0.867429
H	-0.717616	-2.490174	1.429040
H	-3.148149	2.674393	2.370705
H	-3.891671	0.538667	-1.256121
H	-5.531056	2.257564	1.495386
H	-5.749871	1.093449	0.192069
H	-5.192054	0.556522	1.769682

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	1.333937
F2	C24	1.334115
F3	C24	1.338855
O4	C20	1.409640
O4	C14	1.347065
O5	C14	1.207731
O6	C15	1.215649
N7	C9	1.447062
N7	C14	1.350992
N7	H35	1.009349
N8	C15	1.360646
N8	H36	1.006791
N8	C11	1.438904
C9	C11	1.546932
C9	H25	1.093241
C9	C10	1.533917
C10	H26	1.098053
C10	C12	1.524729
C10	C13	1.526906
C11	H28	1.090195
C11	H27	1.090906
C12	H30	1.092213
C12	H29	1.090543
C12	H31	1.088772
C13	H34	1.092544
C13	H33	1.089659
C13	H32	1.090092
C15	C16	1.493261
C16	C17	1.392763
C16	C18	1.390449
C17	C21	1.383727
C17	H37	1.083111
C18	C22	1.384638
C18	H38	1.081026
C19	C22	1.391653
C19	C23	1.499605
C19	C21	1.392946
C20	H39	1.093863
C20	H40	1.092978
C20	C24	1.512392
C21	H41	1.083341
C22	H42	1.083044
C23	H44	1.088915
C23	H43	1.089976
C23	H45	1.091731

Total SCF energy

	Value	Units
Total Energy	-1257.29158917	Eh
Nuclear Repulsion	2285.06679998	Eh
Electronic Energy	-3542.35838914	Eh
One Electron Energy	-6265.20830728	Eh
Two Electron Energy	2722.84991813	Eh
Potential Energy	-2509.54191814	Eh
Kinetic Energy	1252.25032897	Eh
Virial Ratio	2.00402576
Dispersion correction	-0.025026161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.50266	-26.14724	0.35542
y	21.56619	-21.06204	0.50414
z	9.63505	-8.68990	0.94515
μ [Debye]			2.86873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29158917	Eh
Final Single Point Energy	-1257.31661533
Nuclear Repulsion	2285.06679998	Eh
Dispersion correction	-0.025026161	Eh

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