bitertanol_RR_CONF65_gas

Title:	bitertanol_RR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210640
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_RR_CONF65_gas
O	-3.648552	-1.329303	-1.428126
O	-1.064085	-1.192768	-0.437290
N	-2.055172	0.911384	-0.277311
N	-2.418049	1.210087	-1.530342
N	-1.860153	3.072020	-0.422267
C	-4.613324	-0.651911	0.728097
C	-3.390319	-1.186644	-0.066553
C	-2.062430	-0.455393	0.198058
C	-4.269787	-0.507896	2.212990
C	-5.158121	0.677012	0.199790
C	-5.714597	-1.709580	0.589514
C	0.243923	-0.882216	-0.238024
C	-1.720088	2.039697	0.366351
C	0.745777	-0.261588	0.898790
C	1.120292	-1.265809	-1.247199
C	-2.288380	2.512864	-1.572095
C	3.001298	-0.419811	0.021466
C	2.109093	-0.035682	1.016373
C	2.476273	-1.042104	-1.112039
C	4.450082	-0.183231	0.162797
C	5.093057	-0.401646	1.380918
C	5.211882	0.261491	-0.917287
C	6.454052	-0.180087	1.516372
C	6.573761	0.479731	-0.784144
C	7.200661	0.260803	0.433723
H	-3.207814	-2.198295	0.320126
H	-1.899997	-0.400469	1.278739
H	-5.176627	-0.346280	2.797569
H	-3.788483	-1.405951	2.609398
H	-3.615865	0.343837	2.413331
H	-5.392463	0.625055	-0.863367
H	-4.481781	1.516810	0.358936
H	-6.086415	0.922236	0.719219
H	-5.974433	-1.880765	-0.454137
H	-6.617666	-1.392008	1.113609
H	-5.406137	-2.666517	1.017127
H	-3.465803	-0.490949	-1.874344
H	-1.388623	2.060249	1.393109
H	0.103696	0.044797	1.713643
H	0.725667	-1.753256	-2.128843
H	-2.508113	3.080493	-2.462323
H	2.478050	0.471312	1.899020
H	3.143392	-1.375689	-1.896858
H	4.526594	-0.775117	2.225069
H	4.729222	0.462770	-1.865665
H	6.934537	-0.362697	2.468738
H	7.145696	0.831020	-1.633068
H	8.263810	0.431945	0.538307

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	1.393168
O1	H37	0.967132
O2	C8	1.394303
O2	C12	1.359056
N3	C8	1.447103
N3	C13	1.341519
N3	N4	1.338279
N4	C16	1.309880
N5	C16	1.348384
N5	C13	1.306609
C6	C7	1.553431
C6	C11	1.533190
C6	C9	1.530903
C6	C10	1.530343
C7	C8	1.538842
C7	H26	1.098302
C8	H27	1.094200
C9	H29	1.093296
C9	H30	1.092337
C9	H28	1.090968
C10	H33	1.091637
C10	H32	1.089965
C10	H31	1.089917
C11	H36	1.092579
C11	H35	1.091357
C11	H34	1.089048
C12	C15	1.390540
C12	C14	1.389022
C13	H38	1.079131
C14	C18	1.386899
C14	H39	1.081723
C15	C19	1.380940
C15	H40	1.081956
C16	H41	1.078421
C17	C20	1.474761
C17	C19	1.395612
C17	C18	1.390476
C18	H42	1.082699
C19	H43	1.082713
C20	C21	1.394611
C20	C22	1.394524
C21	C23	1.385548
C21	H44	1.083029
C22	C24	1.385666
C22	H45	1.083003
C23	C25	1.387061
C23	H46	1.082226
C24	C25	1.387131
C24	H47	1.082213
C25	H48	1.081903

Total SCF energy

	Value	Units
Total Energy	-1090.75535316	Eh
Nuclear Repulsion	2144.40721356	Eh
Electronic Energy	-3235.16256671	Eh
One Electron Energy	-5740.74290273	Eh
Two Electron Energy	2505.58033602	Eh
Potential Energy	-2176.78162569	Eh
Kinetic Energy	1086.02627253	Eh
Virial Ratio	2.00435448
Dispersion correction	-0.024757140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.79981	20.02498	0.22517
y	-3.53171	3.53831	0.00660
z	9.42142	-8.44672	0.97470
μ [Debye]			2.54279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75535316	Eh
Final Single Point Energy	-1090.7801103
Nuclear Repulsion	2144.40721356	Eh
Dispersion correction	-0.024757140	Eh

Report data

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