tolprocarb_CONF3_water

Title:	tolprocarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399715
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_CONF3_water
F	-1.586159	-1.460501	0.892407
F	-2.176334	-1.954942	-1.110652
F	-2.354779	-3.426498	0.454009
O	0.655985	-1.944520	-0.761034
O	1.361822	-1.553592	1.352193
O	0.656069	1.994478	-1.746323
N	2.267859	-0.465349	-0.430321
N	1.142258	1.914603	0.457128
C	3.127874	0.430024	0.314297
C	4.568127	0.355740	-0.206276
C	2.571982	1.865301	0.277615
C	5.113683	-1.063711	-0.103730
C	5.477344	1.321063	0.547126
C	1.428991	-1.319447	0.161489
C	0.284309	1.909057	-0.576540
C	-1.165109	1.805985	-0.248056
C	-1.698956	2.161227	0.990940
C	-2.027839	1.344734	-1.237909
C	-3.924722	1.572341	0.243334
C	-0.195525	-2.974883	-0.307808
C	-3.057730	2.046628	1.227421
C	-3.385226	1.221482	-0.990848
C	-5.394298	1.464486	0.509778
C	-1.581490	-2.441315	-0.015795
H	3.124259	0.088638	1.351443
H	4.554649	0.650810	-1.262841
H	3.036982	2.450504	1.069426
H	2.824838	2.346877	-0.666466
H	4.522357	-1.779613	-0.674122
H	6.135301	-1.109020	-0.483757
H	5.132662	-1.400524	0.935445
H	5.464531	1.115692	1.620258
H	6.507685	1.215264	0.205195
H	5.198676	2.364971	0.402972
H	2.188345	-0.321613	-1.427537
H	0.794624	1.688054	1.376322
H	-1.070682	2.554139	1.780626
H	-1.638190	1.068340	-2.208557
H	0.192356	-3.479802	0.577549
H	-0.267433	-3.708419	-1.111544
H	-3.453717	2.337561	2.192897
H	-4.035773	0.847911	-1.772132
H	-5.848150	2.452894	0.602150
H	-5.909487	0.937797	-0.292061
H	-5.590907	0.936165	1.443168

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	1.336731
F2	C24	1.337576
F3	C24	1.337639
O4	C14	1.356209
O4	C20	1.411429
O5	C14	1.215365
O6	C15	1.230404
N7	H35	1.010654
N7	C14	1.335448
N7	C9	1.447679
N8	H36	1.008510
N8	C11	1.441793
N8	C15	1.343345
C9	H25	1.091893
C9	C10	1.533246
C9	C11	1.539604
C10	H26	1.097077
C10	C12	1.524135
C10	C13	1.525168
C11	H28	1.089560
C11	H27	1.088877
C12	H31	1.092560
C12	H29	1.089738
C12	H30	1.090952
C13	H32	1.092682
C13	H34	1.090037
C13	H33	1.090740
C15	C16	1.489744
C16	C18	1.391713
C16	C17	1.395099
C17	H37	1.082918
C17	C21	1.383952
C18	C22	1.385182
C18	H38	1.081840
C19	C22	1.391892
C19	C23	1.497424
C19	C21	1.394651
C20	H40	1.090522
C20	C24	1.513560
C20	H39	1.090528
C21	H41	1.083324
C22	H42	1.083130
C23	H43	1.091542
C23	H44	1.088929
C23	H45	1.090411

Solvation input


CPCM Dielectric	-0.04715831Eh
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	-1257.31091367	Eh
Nuclear Repulsion	2288.79030779	Eh
Electronic Energy	-3546.10122146	Eh
One Electron Energy	-6274.22608227	Eh
Two Electron Energy	2728.12486080	Eh
Potential Energy	-2509.51209888	Eh
Kinetic Energy	1252.20118521	Eh
Virial Ratio	2.00408060
Dispersion correction	-0.023792323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.33230	-25.56893	0.76337
y	17.17505	-17.30887	-0.13382
z	3.33964	-2.54457	0.79506
μ [Debye]			2.82216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31091367	Eh
Final Single Point Energy	-1257.33470599
CPCM Dielectric	-0.04715831	Eh
Nuclear Repulsion	2288.79030779	Eh
Dispersion correction	-0.023792323	Eh

Report data

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