tolprocarb_CONF132_gas

Title:	tolprocarb_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399928
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_CONF132_gas
F	0.802117	-4.608375	1.680818
F	-0.967208	-4.978479	0.515714
F	0.681473	-6.364926	0.425606
O	0.657559	-2.955306	-0.583059
O	2.718509	-2.475601	0.216743
O	-1.273311	0.718904	0.003858
N	1.123515	-0.868206	-0.038982
N	0.228389	2.077791	0.998435
C	1.902860	0.240179	0.467062
C	2.482399	1.121553	-0.651359
C	1.094846	1.033174	1.510002
C	3.258126	0.293557	-1.670155
C	3.381521	2.211640	-0.072607
C	1.609295	-2.118102	-0.092714
C	-0.909296	1.841464	0.309979
C	-1.715489	3.041970	-0.056285
C	-3.089123	2.886965	-0.217384
C	-1.153509	4.295146	-0.277898
C	-3.327764	5.229252	-0.769106
C	0.977351	-4.318759	-0.659894
C	-3.880978	3.968530	-0.555361
C	-1.951330	5.371566	-0.631581
C	-4.191437	6.386681	-1.172448
C	0.365116	-5.065875	0.507517
H	2.743719	-0.198076	1.012495
H	1.650005	1.602562	-1.176217
H	0.519541	0.327151	2.114378
H	1.792223	1.525786	2.186082
H	2.618602	-0.425899	-2.178800
H	3.687177	0.941859	-2.435538
H	4.074975	-0.257500	-1.201826
H	3.834393	2.800736	-0.870512
H	2.844407	2.910090	0.570418
H	4.196223	1.779486	0.513221
H	0.148382	-0.694301	-0.248219
H	0.384010	3.010113	1.338075
H	-3.533882	1.912274	-0.069474
H	-0.081578	4.441609	-0.215195
H	2.055629	-4.489011	-0.668370
H	0.552768	-4.707655	-1.587600
H	-4.950518	3.830942	-0.659466
H	-1.492739	6.336327	-0.810874
H	-3.718326	7.341659	-0.947491
H	-4.392012	6.366806	-2.245412
H	-5.154867	6.363645	-0.663718

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	1.333008
F2	C24	1.335213
F3	C24	1.339524
O4	C14	1.359099
O4	C20	1.402560
O5	C14	1.205788
O6	C15	1.219163
N7	C9	1.446367
N7	C14	1.342054
N7	H35	1.012377
N8	C15	1.350611
N8	H36	1.004389
N8	C11	1.450404
C9	C11	1.539302
C9	C10	1.537385
C9	H25	1.093896
C10	C13	1.526979
C10	C12	1.524885
C10	H26	1.095320
C11	H28	1.089075
C11	H27	1.093030
C12	H30	1.090959
C12	H31	1.090980
C12	H29	1.088728
C13	H33	1.090782
C13	H34	1.092562
C13	H32	1.090312
C15	C16	1.491748
C16	C17	1.391708
C16	C18	1.391181
C17	H37	1.081532
C17	C21	1.382406
C18	H38	1.083706
C18	C22	1.385745
C19	C23	1.499419
C19	C22	1.390589
C19	C21	1.393253
C20	H40	1.091856
C20	H39	1.091669
C20	C24	1.515210
C21	H41	1.083367
C22	H42	1.083151
C23	H45	1.089740
C23	H43	1.089230
C23	H44	1.091731

Total SCF energy

	Value	Units
Total Energy	-1257.29230121	Eh
Nuclear Repulsion	2123.08830838	Eh
Electronic Energy	-3380.38060959	Eh
One Electron Energy	-5941.69335283	Eh
Two Electron Energy	2561.31274324	Eh
Potential Energy	-2509.54625161	Eh
Kinetic Energy	1252.25395040	Eh
Virial Ratio	2.00402343
Dispersion correction	-0.021093734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44545	-6.74626	-0.30081
y	53.07171	-50.33896	2.73275
z	-10.19896	9.93981	-0.25914
μ [Debye]			7.01903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29230121	Eh
Final Single Point Energy	-1257.31339494
Nuclear Repulsion	2123.08830838	Eh
Dispersion correction	-0.021093734	Eh

Report data

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