bitertanol_RR_CONF16_gas

Title:	bitertanol_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210675
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF16_gas
O	-3.871071	-0.869517	-1.429642
O	-1.074221	-0.979043	-0.639353
N	-2.147861	1.065546	-0.356949
N	-2.158544	2.073695	0.523471
N	-2.217608	2.865542	-1.570970
C	-4.439283	-0.968735	0.966407
C	-3.369924	-1.106674	-0.143173
C	-2.063442	-0.312914	0.083576
C	-5.021880	0.443224	1.074891
C	-5.571196	-1.950882	0.641584
C	-3.840363	-1.364140	2.319168
C	0.239392	-0.714240	-0.402156
C	-2.173530	1.558001	-1.607140
C	0.713433	0.239302	0.489936
C	1.142404	-1.488978	-1.123981
C	-2.209617	3.130827	-0.248794
C	3.001808	-0.369018	-0.053417
C	2.082685	0.396732	0.653906
C	2.500382	-1.315815	-0.948156
C	4.453531	-0.185276	0.129629
C	5.005458	1.091359	0.231444
C	5.309282	-1.283781	0.204358
C	6.369229	1.264533	0.404823
C	6.673693	-1.111878	0.374561
C	7.209617	0.163408	0.476342
H	-3.058244	-2.156838	-0.135733
H	-1.820792	-0.267739	1.148524
H	-5.811400	0.456747	1.828121
H	-4.279294	1.183437	1.368862
H	-5.488955	0.786575	0.147285
H	-6.332527	-1.918217	1.422210
H	-5.204843	-2.977544	0.582670
H	-6.060272	-1.723173	-0.304726
H	-3.330941	-2.329091	2.270437
H	-4.630635	-1.453404	3.065509
H	-3.132597	-0.627869	2.701977
H	-4.415239	-0.076684	-1.414198
H	-2.139012	0.941376	-2.490622
H	0.051984	0.876659	1.060182
H	0.767944	-2.221978	-1.826554
H	-2.235300	4.130034	0.156595
H	2.434253	1.128464	1.370261
H	3.185854	-1.913202	-1.536008
H	4.362837	1.958980	0.147778
H	4.899223	-2.284869	0.153563
H	6.777817	2.264234	0.473642
H	7.319400	-1.978069	0.436950
H	8.274822	0.298263	0.609569

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	1.400855
O1	H37	0.961739
O2	C8	1.394601
O2	C12	1.360868
N3	C8	1.449600
N3	C13	1.343930
N3	N4	1.338513
N4	C16	1.310164
N5	C16	1.348551
N5	C13	1.308784
C6	C7	1.547166
C6	C10	1.533411
C6	C11	1.531343
C6	C9	1.531279
C7	C8	1.545434
C7	H26	1.095465
C8	H27	1.093176
C9	H30	1.093847
C9	H28	1.091275
C9	H29	1.088930
C10	H32	1.091659
C10	H31	1.090903
C10	H33	1.089288
C11	H34	1.092253
C11	H36	1.090674
C11	H35	1.090652
C12	C15	1.391647
C12	C14	1.389167
C13	H38	1.077942
C14	C18	1.387992
C14	H39	1.081166
C15	C19	1.380219
C15	H40	1.082182
C16	H41	1.078617
C17	C20	1.474709
C17	C19	1.395855
C17	C18	1.389772
C18	H42	1.082680
C19	H43	1.082734
C20	C21	1.394556
C20	C22	1.394492
C21	C23	1.385612
C21	H44	1.082926
C22	C24	1.385690
C22	H45	1.083008
C23	C25	1.387027
C23	H46	1.082166
C24	C25	1.387057
C24	H47	1.082181
C25	H48	1.081941

Total SCF energy

	Value	Units
Total Energy	-1090.75560608	Eh
Nuclear Repulsion	2134.92913691	Eh
Electronic Energy	-3225.68474298	Eh
One Electron Energy	-5721.92272441	Eh
Two Electron Energy	2496.23798142	Eh
Potential Energy	-2176.77805975	Eh
Kinetic Energy	1086.02245367	Eh
Virial Ratio	2.00435825
Dispersion correction	-0.024361878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86150	18.50505	-0.35645
y	-7.40342	6.81518	-0.58824
z	10.44711	-9.68824	0.75887
μ [Debye]			2.60329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75560608	Eh
Nuclear Repulsion	2134.92913691	Eh
Dispersion correction	-0.024361878	Eh

Report data

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