bitertanol_RS_CONF74_gas

Title:	bitertanol_RS_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210485
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_CONF74_gas
O	3.936986	0.464368	1.431818
O	1.313009	0.465154	0.601080
N	2.246839	-1.615439	0.113866
N	2.744148	-2.078365	1.267392
N	1.972855	-3.771457	0.026024
C	3.875266	1.804250	-0.545248
C	3.643111	0.406415	0.073491
C	2.247809	-0.193467	-0.185816
C	5.368862	2.117732	-0.391342
C	3.540753	1.782903	-2.038786
C	3.068415	2.908304	0.141912
C	-0.017097	0.348277	0.358915
C	1.788539	-2.646267	-0.611947
C	-0.580179	-0.147482	-0.809855
C	-0.851237	0.810131	1.372788
C	2.560375	-3.371297	1.171436
C	-2.808074	0.289128	0.046017
C	-1.960252	-0.172964	-0.953232
C	-2.221687	0.782984	1.212610
C	-4.272433	0.265933	-0.125327
C	-5.053235	1.353855	0.263592
C	-4.909627	-0.840370	-0.686122
C	-6.428480	1.337358	0.095161
C	-6.284590	-0.857032	-0.857138
C	-7.049891	0.232144	-0.467302
H	4.329301	-0.274867	-0.462792
H	2.025941	-0.120671	-1.255327
H	5.597791	3.087373	-0.836758
H	5.667448	2.151868	0.654902
H	5.988999	1.371413	-0.893566
H	3.879444	2.705462	-2.511771
H	2.467399	1.714746	-2.228853
H	4.033018	0.956542	-2.558550
H	1.998277	2.823313	-0.040252
H	3.384094	3.880659	-0.241575
H	3.226884	2.908873	1.218888
H	3.774697	-0.407534	1.817752
H	1.339060	-2.531803	-1.586086
H	0.023365	-0.493867	-1.637269
H	-0.409409	1.185770	2.286244
H	2.860484	-4.049839	1.954117
H	-2.378848	-0.538363	-1.882480
H	-2.851180	1.129855	2.022369
H	-4.576019	2.233272	0.678204
H	-4.325249	-1.707708	-0.967512
H	-7.015553	2.195392	0.395546
H	-6.760611	-1.728401	-1.287535
H	-8.123468	0.219602	-0.600607

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	1.390961
O1	H37	0.967210
O2	C8	1.388106
O2	C12	1.357014
N3	C8	1.453208
N3	C13	1.341436
N3	N4	1.338745
N4	C16	1.309448
N5	C16	1.348064
N5	C13	1.306534
C6	C7	1.546181
C6	C9	1.533880
C6	C10	1.530690
C6	C11	1.530403
C7	C8	1.540768
C7	H26	1.105713
C8	H27	1.094705
C9	H30	1.092607
C9	H28	1.091333
C9	H29	1.088552
C10	H33	1.093322
C10	H32	1.092181
C10	H31	1.090661
C11	H35	1.091874
C11	H34	1.088854
C11	H36	1.088572
C12	C15	1.391775
C12	C14	1.388835
C13	H38	1.078925
C14	C18	1.387735
C14	H39	1.081139
C15	C19	1.380046
C15	H40	1.081997
C16	H41	1.078459
C17	C20	1.474532
C17	C19	1.395952
C17	C18	1.389543
C18	H42	1.082701
C19	H43	1.082724
C20	C21	1.394448
C20	C22	1.394422
C21	C23	1.385619
C21	H44	1.083057
C22	C24	1.385658
C22	H45	1.083030
C23	C25	1.387088
C23	H46	1.082178
C24	C25	1.387070
C24	H47	1.082184
C25	H48	1.081894

Total SCF energy

	Value	Units
Total Energy	-1090.75671697	Eh
Nuclear Repulsion	2138.84185249	Eh
Electronic Energy	-3229.59856947	Eh
One Electron Energy	-5729.69606473	Eh
Two Electron Energy	2500.09749526	Eh
Potential Energy	-2176.78472163	Eh
Kinetic Energy	1086.02800465	Eh
Virial Ratio	2.00435413
Dispersion correction	-0.023885945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42856	-13.80925	-0.38069
y	15.53876	-15.25070	0.28806
z	-8.00592	7.12933	-0.87659
μ [Debye]			2.53712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75671697	Eh
Final Single Point Energy	-1090.78060292
Nuclear Repulsion	2138.84185249	Eh
Dispersion correction	-0.023885945	Eh

Report data

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