bitertanol_RS_CONF93_gas

Title:	bitertanol_RS_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210474
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_CONF93_gas
O	3.372625	2.360167	0.645988
O	1.174536	0.976186	0.968773
N	1.945197	-0.938885	-0.101749
N	2.353021	-1.742526	0.885239
N	1.378960	-2.935767	-0.746084
C	4.573085	0.793152	-0.672169
C	3.461380	0.984791	0.384533
C	2.058559	0.491521	-0.016164
C	4.249582	1.533958	-1.972091
C	5.867002	1.367239	-0.079525
C	4.824554	-0.685631	-0.981076
C	-0.155637	0.756724	0.731457
C	1.351207	-1.669070	-1.060264
C	-0.818458	-0.218998	1.458981
C	-0.839954	1.507683	-0.213935
C	1.999896	-2.927539	0.453608
C	-2.877183	0.304695	0.296874
C	-2.169356	-0.433858	1.243556
C	-2.189012	1.277668	-0.426582
C	-4.315450	0.066253	0.070965
C	-4.836189	0.009057	-1.220945
C	-5.185492	-0.108912	1.146127
C	-6.186950	-0.216916	-1.432060
C	-6.536310	-0.334881	0.936142
C	-7.042434	-0.389850	-0.354101
H	3.754709	0.423514	1.284740
H	1.783405	0.880721	-1.003759
H	3.387927	1.107527	-2.491003
H	4.053830	2.591897	-1.801767
H	5.092432	1.460078	-2.661364
H	5.789539	2.432242	0.129309
H	6.692748	1.220940	-0.778103
H	6.133588	0.859695	0.850270
H	5.738954	-0.780840	-1.569178
H	4.029162	-1.144167	-1.567738
H	4.955276	-1.276873	-0.074010
H	2.725024	2.498462	1.342222
H	0.924989	-1.235304	-1.952084
H	-0.271881	-0.809951	2.182272
H	-0.328166	2.288909	-0.762893
H	2.196111	-3.821605	1.024355
H	-2.674206	-1.213001	1.800359
H	-2.722277	1.887554	-1.144900
H	-4.172891	0.115889	-2.070342
H	-4.804988	-0.042745	2.157842
H	-6.570616	-0.267276	-2.442603
H	-7.196858	-0.460357	1.783987
H	-8.097027	-0.566643	-0.518597

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	1.402817
O1	H37	0.960861
O2	C8	1.409432
O2	C12	1.368884
N3	C8	1.437441
N3	C13	1.343408
N3	N4	1.336527
N4	C16	1.309679
N5	C16	1.350885
N5	C13	1.305374
C6	C7	1.545714
C6	C10	1.534609
C6	C11	1.531489
C6	C9	1.530766
C7	C8	1.540058
C7	H26	1.100657
C8	H27	1.096599
C9	H28	1.092503
C9	H30	1.091307
C9	H29	1.089295
C10	H33	1.092331
C10	H32	1.091454
C10	H31	1.088046
C11	H34	1.091355
C11	H36	1.090607
C11	H35	1.089530
C12	C15	1.387802
C12	C14	1.385877
C13	H38	1.079425
C14	C18	1.384738
C14	H39	1.082184
C15	C19	1.384949
C15	H40	1.083326
C16	H41	1.078706
C17	C20	1.475297
C17	C19	1.394146
C17	C18	1.393803
C18	H42	1.082574
C19	H43	1.082734
C20	C22	1.394141
C20	C21	1.394085
C21	C23	1.385709
C21	H44	1.082983
C22	C24	1.385592
C22	H45	1.082926
C23	C25	1.386995
C23	H46	1.082097
C24	C25	1.387051
C24	H47	1.082086
C25	H48	1.081888

Total SCF energy

	Value	Units
Total Energy	-1090.75591724	Eh
Nuclear Repulsion	2154.56144099	Eh
Electronic Energy	-3245.31735823	Eh
One Electron Energy	-5761.36436991	Eh
Two Electron Energy	2516.04701168	Eh
Potential Energy	-2176.78541360	Eh
Kinetic Energy	1086.02949637	Eh
Virial Ratio	2.00435202
Dispersion correction	-0.025114997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54435	-20.08778	-0.54343
y	5.38931	-4.94908	0.44024
z	-7.58727	7.30225	-0.28502
μ [Debye]			1.91964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75591724	Eh
Final Single Point Energy	-1090.78103224
Nuclear Repulsion	2154.56144099	Eh
Dispersion correction	-0.025114997	Eh

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