bitertanol_RS_CONF77_gas

Title:	bitertanol_RS_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438663
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF77_gas
O	4.000869	0.495162	1.386910
O	1.344252	0.871681	0.620473
N	1.944197	-1.364313	0.296070
N	2.473751	-1.852906	1.424807
N	1.158648	-3.385644	0.462590
C	4.055659	1.704147	-0.671960
C	3.636700	0.400738	0.046961
C	2.158545	0.011308	-0.118899
C	3.619410	1.666238	-2.138309
C	3.497497	2.964260	-0.007287
C	5.587812	1.764064	-0.627422
C	-0.000963	0.705705	0.440528
C	1.150646	-2.293753	-0.256580
C	-0.747612	0.092915	1.434817
C	-0.621780	1.155861	-0.716517
C	1.982291	-3.065883	1.480443
C	-2.756732	0.371544	0.111503
C	-2.113301	-0.064260	1.268864
C	-1.986634	0.985217	-0.875618
C	-4.210901	0.192923	-0.061788
C	-4.835417	-0.991759	0.326528
C	-4.993946	1.204196	-0.617084
C	-6.201363	-1.159676	0.166069
C	-6.359543	1.036224	-0.780433
C	-6.969067	-0.146489	-0.388743
H	4.183904	-0.411458	-0.465831
H	1.893385	0.025102	-1.182602
H	2.538284	1.766240	-2.257814
H	4.068512	2.496819	-2.684710
H	3.933018	0.746048	-2.638295
H	3.925669	3.847737	-0.485718
H	3.751242	3.003983	1.050577
H	2.415056	3.039288	-0.093295
H	5.958022	1.797194	0.395725
H	5.945820	2.657277	-1.142152
H	6.037793	0.898909	-1.120282
H	3.750323	-0.329272	1.826347
H	0.595796	-2.129576	-1.167766
H	-0.257209	-0.245526	2.338301
H	-0.041580	1.646846	-1.488922
H	2.229568	-3.744794	2.281300
H	-2.691288	-0.519011	2.063159
H	-2.457419	1.320265	-1.791178
H	-4.242724	-1.800285	0.736125
H	-4.533960	2.142884	-0.899986
H	-6.665921	-2.089100	0.468117
H	-6.950615	1.836310	-1.206340
H	-8.035604	-0.277483	-0.514391

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	H37	0.967248
O1	C7	1.391761
O2	C8	1.396419
O2	C12	1.367308
N3	N4	1.339103
N3	C8	1.452748
N3	C13	1.341270
N4	C16	1.309940
N5	C13	1.307477
N5	C16	1.347835
C6	C11	1.533971
C6	C9	1.530336
C6	C10	1.530105
C6	C7	1.546366
C7	H26	1.105464
C7	C8	1.537565
C8	H27	1.096341
C9	H28	1.092298
C9	H29	1.090922
C9	H30	1.093200
C10	H32	1.088596
C10	H33	1.088442
C10	H31	1.092135
C11	H36	1.092651
C11	H34	1.088569
C11	H35	1.091305
C12	C14	1.386220
C12	C15	1.388095
C13	H38	1.079385
C14	C18	1.384684
C14	H39	1.082276
C15	H40	1.083655
C15	C19	1.384651
C16	H41	1.078628
C17	C20	1.475311
C17	C19	1.394293
C17	C18	1.394064
C18	H42	1.082484
C19	H43	1.082657
C20	C22	1.394341
C20	C21	1.394375
C21	C23	1.385551
C21	H44	1.082945
C22	C24	1.385551
C22	H45	1.082939
C23	C25	1.386987
C23	H46	1.082070
C24	H47	1.082082
C24	C25	1.386993
C25	H48	1.081872

Total SCF energy

	Value	Units
Total Energy	-1090.75710227	Eh
Nuclear Repulsion	2157.33677502	Eh
Electronic Energy	-3248.09387729	Eh
One Electron Energy	-5766.84238806	Eh
Two Electron Energy	2518.74851076	Eh
Potential Energy	-2176.79266064	Eh
Kinetic Energy	1086.03555837	Eh
Virial Ratio	2.00434750
Dispersion correction	-0.024857007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43244	-16.04530	-0.61286
y	13.17670	-13.06008	0.11661
z	-9.41944	8.50551	-0.91393
μ [Debye]			2.81263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75710227	Eh
Final Single Point Energy	-1090.78195927
Nuclear Repulsion	2157.33677502	Eh
Dispersion correction	-0.024857007	Eh

Report data

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