tolprocarb_CONF21_gas

Title:	tolprocarb_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399916
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_CONF21_gas
F	0.065032	-3.752886	0.689717
F	-2.079658	-3.926197	0.481337
F	-0.830116	-3.727122	-1.265774
O	0.033174	-1.208665	-0.373500
O	0.683282	-0.680419	1.727242
O	0.733227	2.192174	-1.745901
N	2.010909	-0.278079	-0.084662
N	1.187533	2.340231	0.459905
C	2.946245	0.597829	0.581450
C	4.396408	0.269818	0.199362
C	2.595616	2.076777	0.322216
C	4.629009	0.239910	-1.310161
C	4.836209	-1.045488	0.833004
C	0.898463	-0.716969	0.540586
C	0.339572	2.261127	-0.597005
C	-1.120591	2.270394	-0.278220
C	-2.002249	2.681271	-1.273828
C	-1.644858	1.823961	0.931980
C	-3.898788	2.242148	0.160213
C	-1.142444	-1.817414	0.093759
C	-3.367149	2.675592	-1.052160
C	-3.014700	1.809100	1.142598
C	-5.378427	2.258105	0.403472
C	-0.989245	-3.321423	-0.003692
H	2.833074	0.409616	1.650992
H	5.013592	1.073060	0.619396
H	3.150817	2.703201	1.023411
H	2.894558	2.380713	-0.680137
H	5.693305	0.148624	-1.527342
H	4.140807	-0.620708	-1.771935
H	4.273417	1.137937	-1.816975
H	4.222123	-1.874168	0.477885
H	5.874217	-1.272322	0.587236
H	4.752873	-1.015246	1.920261
H	1.968589	-0.230741	-1.091882
H	0.808114	2.394560	1.388533
H	-1.607601	3.000963	-2.228718
H	-1.002799	1.433081	1.711785
H	-1.965103	-1.489889	-0.543793
H	-1.368615	-1.539722	1.124525
H	-4.034150	3.005894	-1.839479
H	-3.400412	1.445221	2.087350
H	-5.679073	1.488788	1.113971
H	-5.694503	3.219501	0.813619
H	-5.938950	2.099798	-0.517331

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	1.333595
F2	C24	1.337911
F3	C24	1.335202
O4	C20	1.403917
O4	C14	1.351312
O5	C14	1.206562
O6	C15	1.216421
N7	H35	1.009219
N7	C14	1.349480
N7	C9	1.444221
N8	C15	1.357333
N8	C11	1.439119
N8	H36	1.004620
C9	C10	1.535108
C9	H25	1.091857
C9	C11	1.541892
C10	H26	1.096605
C10	C12	1.527631
C10	C13	1.524781
C11	H28	1.089245
C11	H27	1.091938
C12	H30	1.091897
C12	H29	1.090058
C12	H31	1.090761
C13	H32	1.090835
C13	H34	1.090865
C13	H33	1.090558
C15	C16	1.494585
C16	C18	1.392387
C16	C17	1.391897
C17	C21	1.382795
C17	H37	1.081557
C18	C22	1.386019
C18	H38	1.083108
C19	C22	1.390763
C19	C23	1.499587
C19	C21	1.392969
C20	C24	1.514929
C20	H39	1.091106
C20	H40	1.091212
C21	H41	1.083449
C22	H42	1.083392
C23	H44	1.091974
C23	H45	1.089553
C23	H43	1.089516

Total SCF energy

	Value	Units
Total Energy	-1257.29181728	Eh
Nuclear Repulsion	2253.03759421	Eh
Electronic Energy	-3510.32941149	Eh
One Electron Energy	-6201.28072103	Eh
Two Electron Energy	2690.95130954	Eh
Potential Energy	-2509.55424519	Eh
Kinetic Energy	1252.26242791	Eh
Virial Ratio	2.00401624
Dispersion correction	-0.023981180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39271	-16.51325	-0.12055
y	27.03776	-25.99466	1.04311
z	2.03693	-1.47828	0.55865
μ [Debye]			3.02324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29181728	Eh
Final Single Point Energy	-1257.31579846
Nuclear Repulsion	2253.03759421	Eh
Dispersion correction	-0.023981180	Eh

Report data

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