bitertanol_RS_CONF17_gas

Title:	bitertanol_RS_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210500
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF17_gas
O	2.968371	2.384430	0.458129
O	1.083427	0.575763	0.931125
N	2.218895	-1.175515	-0.089218
N	2.101745	-1.844469	-1.241300
N	2.584184	-3.250971	0.435239
C	4.524599	0.912547	-0.580384
C	3.315221	1.029553	0.376640
C	2.047069	0.256432	-0.035919
C	5.158149	-0.481966	-0.526703
C	4.130893	1.239335	-2.022736
C	5.586858	1.914170	-0.106440
C	-0.244207	0.440239	0.650537
C	2.504100	-2.032689	0.902968
C	-1.114144	0.970245	1.597201
C	-0.753822	-0.175056	-0.484968
C	2.332011	-3.083180	-0.879580
C	-3.017400	0.292270	0.265552
C	-2.479215	0.895399	1.402819
C	-2.128539	-0.237911	-0.662989
C	-4.475291	0.215754	0.057403
C	-5.029574	0.445624	-1.201435
C	-5.333926	-0.090106	1.112685
C	-6.398703	0.369619	-1.400020
C	-6.703624	-0.162775	0.916175
C	-7.241928	0.065834	-0.341506
H	3.637794	0.643978	1.360554
H	1.732268	0.566732	-1.036469
H	4.560525	-1.250537	-1.012602
H	6.116725	-0.461791	-1.047949
H	5.361484	-0.799538	0.498421
H	3.478353	0.477766	-2.454416
H	5.021972	1.282610	-2.651141
H	3.632092	2.206090	-2.096917
H	5.254553	2.946937	-0.188823
H	6.488039	1.802526	-0.711817
H	5.869831	1.734099	0.933931
H	2.237906	2.480086	1.075016
H	2.632622	-1.733353	1.931338
H	-0.713284	1.452713	2.479389
H	-0.115547	-0.634860	-1.226855
H	2.312890	-3.895477	-1.588728
H	-3.137884	1.340756	2.137602
H	-2.511025	-0.743952	-1.540308
H	-4.383652	0.710605	-2.029299
H	-4.923661	-0.299879	2.092713
H	-6.808671	0.557270	-2.383753
H	-7.351835	-0.409108	1.746924
H	-8.311143	0.007101	-0.495832

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	C7	1.400941
O1	H37	0.960874
O2	C8	1.402053
O2	C12	1.363711
N3	C8	1.443204
N3	C13	1.341835
N3	N4	1.337354
N4	C16	1.310827
N5	C16	1.349257
N5	C13	1.307438
C6	C7	1.546668
C6	C11	1.535013
C6	C9	1.532623
C6	C10	1.530416
C7	C8	1.541470
C7	H26	1.104902
C8	H27	1.093840
C9	H30	1.092280
C9	H29	1.091317
C9	H28	1.088096
C10	H31	1.091853
C10	H32	1.091232
C10	H33	1.090376
C11	H36	1.093102
C11	H35	1.091363
C11	H34	1.088035
C12	C14	1.390636
C12	C15	1.388404
C13	H38	1.078733
C14	C18	1.380871
C14	H39	1.082460
C15	C19	1.387620
C15	H40	1.081301
C16	H41	1.078463
C17	C20	1.474662
C17	C18	1.395272
C17	C19	1.390451
C18	H42	1.082633
C19	H43	1.082618
C20	C21	1.394540
C20	C22	1.394426
C21	C23	1.385542
C21	H44	1.082954
C22	C24	1.385630
C22	H45	1.082948
C23	C25	1.386999
C23	H46	1.082136
C24	C25	1.387009
C24	H47	1.082128
C25	H48	1.081890

Total SCF energy

	Value	Units
Total Energy	-1090.75849561	Eh
Nuclear Repulsion	2133.69831117	Eh
Electronic Energy	-3224.45680678	Eh
One Electron Energy	-5719.34942437	Eh
Two Electron Energy	2494.89261759	Eh
Potential Energy	-2176.76937778	Eh
Kinetic Energy	1086.01088217	Eh
Virial Ratio	2.00437161
Dispersion correction	-0.024447148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08071	-19.35526	-0.27455
y	7.43265	-6.91107	0.52158
z	-5.28972	5.53923	0.24950
μ [Debye]			1.62691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75849561	Eh
Final Single Point Energy	-1090.78294276
Nuclear Repulsion	2133.69831117	Eh
Dispersion correction	-0.024447148	Eh

Report data

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