diethofencarb_CONF48_water

Title:	diethofencarb_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397112
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF48_water
O	-3.851202	0.188491	-0.044798
O	2.902631	1.620100	-0.761715
O	3.818195	-0.620842	0.112190
O	-2.693783	-1.621480	0.639407
N	-1.656234	0.269124	-0.121746
C	-0.298163	-0.060361	-0.017626
C	1.967553	0.728732	-0.370526
C	-5.118686	-0.457110	0.216389
C	2.470117	-0.501579	0.096754
C	0.602116	0.934953	-0.422249
C	0.196142	-1.268249	0.445685
C	1.575034	-1.474195	0.495438
C	-5.502461	-1.346445	-0.948478
C	-6.119131	0.653893	0.447487
C	-2.730021	-0.490910	0.195510
C	2.523334	2.950315	-1.101608
C	4.375023	-1.849821	0.560373
C	2.207285	3.799757	0.110366
C	5.877324	-1.743485	0.482116
H	-5.029877	-1.053364	1.126813
H	0.204970	1.876137	-0.780952
H	-0.451487	-2.062801	0.774422
H	1.926734	-2.428838	0.862034
H	-1.853966	1.193853	-0.478110
H	-6.463139	-1.819412	-0.743107
H	-4.776382	-2.141076	-1.117941
H	-5.604776	-0.767688	-1.867773
H	-5.829192	1.287778	1.285827
H	-6.237902	1.279609	-0.438387
H	-7.090891	0.220029	0.682029
H	1.694217	2.947555	-1.814829
H	3.388090	3.356713	-1.625088
H	4.017629	-2.676007	-0.063451
H	4.060628	-2.054431	1.589280
H	3.051138	3.827718	0.799985
H	2.007782	4.821624	-0.213367
H	1.330014	3.449762	0.654136
H	6.320819	-2.679350	0.821165
H	6.215331	-1.565803	-0.539001
H	6.257698	-0.945027	1.119487

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.446214
O1	C15	1.332809
O2	C7	1.349791
O2	C16	1.424382
O3	C9	1.353431
O3	C17	1.421730
O4	C15	1.215132
N5	C6	1.401342
N5	H24	1.010553
N5	C15	1.353263
C6	C10	1.401739
C6	C11	1.384914
C7	C9	1.408753
C7	C10	1.381890
C8	H20	1.091915
C8	C13	1.514964
C8	C14	1.512820
C9	C12	1.380617
C10	H21	1.082691
C11	H22	1.076478
C11	C12	1.395074
C12	H23	1.081401
C13	H26	1.089654
C13	H27	1.091115
C13	H25	1.090311
C14	H28	1.090270
C14	H30	1.089755
C14	H29	1.091054
C16	H31	1.093676
C16	H32	1.089492
C16	C18	1.513380
C17	H34	1.095153
C17	C19	1.508091
C17	H33	1.095203
C18	H37	1.089856
C18	H36	1.090329
C18	H35	1.090158
C19	H39	1.090183
C19	H40	1.090166
C19	H38	1.089718

Solvation input


CPCM Dielectric	-0.03765157Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.91380045	Eh
Nuclear Repulsion	1439.19863503	Eh
Electronic Energy	-2341.11243547	Eh
One Electron Energy	-4086.73784246	Eh
Two Electron Energy	1745.62540698	Eh
Potential Energy	-1799.84796972	Eh
Kinetic Energy	897.93416927	Eh
Virial Ratio	2.00443199
Dispersion correction	-0.014936480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77025	2.12185	-0.64840
y	3.85243	-2.45678	1.39565
z	0.04981	-0.44950	-0.39969
μ [Debye]			4.04138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91380045	Eh
Final Single Point Energy	-901.92873693
CPCM Dielectric	-0.03765157	Eh
Nuclear Repulsion	1439.19863503	Eh
Dispersion correction	-0.014936480	Eh

Report data

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