bitertanol_RS_CONF13_gas

Title:	bitertanol_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210504
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_CONF13_gas
O	3.022222	2.369659	0.562543
O	1.093622	0.581114	0.944048
N	2.197968	-1.146152	-0.147102
N	2.093299	-1.754798	-1.333261
N	2.494992	-3.253785	0.283330
C	4.566030	0.898804	-0.496367
C	3.338811	1.010285	0.437699
C	2.060190	0.285486	-0.027601
C	4.214219	1.288373	-1.933976
C	5.640735	1.855651	0.038041
C	5.164839	-0.511845	-0.480693
C	-0.233494	0.443896	0.661937
C	2.434841	-2.057921	0.808439
C	-1.104076	0.888491	1.651102
C	-0.742272	-0.094511	-0.512309
C	2.282149	-3.015369	-1.027548
C	-3.006807	0.271830	0.289379
C	-2.469182	0.802173	1.462654
C	-2.117325	-0.170563	-0.683385
C	-4.465256	0.177558	0.092157
C	-5.042417	0.491136	-1.137887
C	-5.301515	-0.229843	1.131032
C	-6.412338	0.398614	-1.324230
C	-6.671892	-0.319416	0.946955
C	-7.233223	-0.006247	-0.282097
H	3.629652	0.580838	1.413132
H	1.765814	0.650545	-1.015951
H	5.119988	1.327717	-2.541244
H	3.549658	0.562795	-2.406719
H	3.745711	2.271452	-1.983148
H	6.554816	1.739580	-0.546505
H	5.890220	1.635152	1.078814
H	5.337442	2.898691	-0.019372
H	4.558202	-1.247688	-1.004237
H	5.340882	-0.870020	0.536075
H	6.133361	-0.496744	-0.983365
H	2.285838	2.461034	1.173095
H	2.543610	-1.812676	1.853220
H	-0.703656	1.312288	2.563105
H	-0.102835	-0.486407	-1.291144
H	2.259359	-3.791394	-1.776157
H	-3.129539	1.179048	2.233379
H	-2.499027	-0.618252	-1.592228
H	-4.414904	0.835096	-1.950708
H	-4.872194	-0.505607	2.086221
H	-6.840801	0.652674	-2.284884
H	-7.302245	-0.645040	1.764049
H	-8.303010	-0.077643	-0.426889

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	1.401325
O1	H37	0.960929
O2	C8	1.402053
O2	C12	1.363691
N3	C8	1.443208
N3	C13	1.341823
N3	N4	1.337303
N4	C16	1.310788
N5	C16	1.349276
N5	C13	1.307459
C6	C7	1.546277
C6	C10	1.534972
C6	C11	1.532563
C6	C9	1.530443
C7	C8	1.541658
C7	H26	1.104755
C8	H27	1.093966
C9	H29	1.091600
C9	H28	1.091210
C9	H30	1.090120
C10	H32	1.092736
C10	H31	1.091197
C10	H33	1.087757
C11	H35	1.092290
C11	H36	1.091303
C11	H34	1.087921
C12	C14	1.390692
C12	C15	1.388377
C13	H38	1.078677
C14	C18	1.380753
C14	H39	1.082446
C15	C19	1.387740
C15	H40	1.081224
C16	H41	1.078494
C17	C20	1.474740
C17	C18	1.395306
C17	C19	1.390381
C18	H42	1.082646
C19	H43	1.082644
C20	C22	1.394477
C20	C21	1.394437
C21	C23	1.385629
C21	H44	1.082940
C22	C24	1.385583
C22	H45	1.082935
C23	C25	1.387013
C23	H46	1.082120
C24	C25	1.386988
C24	H47	1.082136
C25	H48	1.081899

Total SCF energy

	Value	Units
Total Energy	-1090.75847399	Eh
Nuclear Repulsion	2134.59246677	Eh
Electronic Energy	-3225.35094076	Eh
One Electron Energy	-5721.14509828	Eh
Two Electron Energy	2495.79415752	Eh
Potential Energy	-2176.77045866	Eh
Kinetic Energy	1086.01198468	Eh
Virial Ratio	2.00437057
Dispersion correction	-0.024472007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35682	-19.62520	-0.26838
y	7.25693	-6.75491	0.50202
z	-4.63085	4.91581	0.28496
μ [Debye]			1.61810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75847399	Eh
Final Single Point Energy	-1090.78294599
Nuclear Repulsion	2134.59246677	Eh
Dispersion correction	-0.024472007	Eh

Report data

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