bitertanol_RS_CONF83_gas

Title:	bitertanol_RS_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210480
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_CONF83_gas
O	3.987220	0.256166	1.359922
O	1.331057	0.371027	0.638314
N	2.230443	-1.622502	-0.166708
N	2.796120	-2.246726	0.873650
N	1.892592	-3.741400	-0.523803
C	3.862906	1.848150	-0.417313
C	3.642805	0.381275	0.018134
C	2.234115	-0.173330	-0.266219
C	3.479614	2.024544	-1.888752
C	3.086422	2.853243	0.436027
C	5.362977	2.135998	-0.274074
C	-0.006656	0.297266	0.417333
C	1.691873	-2.536644	-0.988055
C	-0.602401	0.066098	-0.816125
C	-0.812443	0.520638	1.529599
C	2.571447	-3.511300	0.617845
C	-2.805891	0.297173	0.173037
C	-1.985572	0.066890	-0.925161
C	-2.187099	0.523696	1.403707
C	-4.274573	0.309010	0.040929
C	-5.085239	-0.290718	1.004231
C	-4.887629	0.924728	-1.050008
C	-6.465363	-0.274564	0.881273
C	-6.267303	0.938307	-1.176010
C	-7.062420	0.339258	-0.210008
H	4.303291	-0.223907	-0.629815
H	1.973348	0.045136	-1.305530
H	2.400343	1.985140	-2.051288
H	3.809427	3.000203	-2.247785
H	3.949101	1.271948	-2.527899
H	3.389926	3.867380	0.168685
H	3.286449	2.716104	1.497210
H	2.009861	2.789651	0.286650
H	5.695796	2.033487	0.757113
H	5.583278	3.154612	-0.597913
H	5.961109	1.459561	-0.889276
H	3.848377	-0.663394	1.625862
H	1.173935	-2.282679	-1.899702
H	-0.021965	-0.106235	-1.712317
H	-0.345801	0.707530	2.487748
H	2.910846	-4.295611	1.275657
H	-2.429477	-0.137506	-1.891264
H	-2.792819	0.729114	2.277441
H	-4.630110	-0.796662	1.846830
H	-4.278779	1.422161	-1.794945
H	-7.076248	-0.751433	1.636738
H	-6.722912	1.428058	-2.026758
H	-8.139920	0.351545	-0.306485

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	1.390924
O1	H37	0.967260
O2	C8	1.389251
O2	C12	1.357847
N3	C8	1.452589
N3	C13	1.341762
N3	N4	1.338653
N4	C16	1.309604
N5	C16	1.348017
N5	C13	1.306620
C6	C7	1.545892
C6	C11	1.534140
C6	C9	1.530738
C6	C10	1.530140
C7	C8	1.540406
C7	H26	1.105588
C8	H27	1.093569
C9	H30	1.093310
C9	H28	1.092152
C9	H29	1.090684
C10	H31	1.091815
C10	H33	1.088734
C10	H32	1.088544
C11	H36	1.092613
C11	H35	1.091320
C11	H34	1.088404
C12	C15	1.391518
C12	C14	1.389161
C13	H38	1.078823
C14	C18	1.387462
C14	H39	1.081557
C15	C19	1.380412
C15	H40	1.082004
C16	H41	1.078449
C17	C20	1.474659
C17	C19	1.395982
C17	C18	1.389961
C18	H42	1.082675
C19	H43	1.082822
C20	C22	1.394665
C20	C21	1.394562
C21	C23	1.385685
C21	H44	1.083095
C22	C24	1.385482
C22	H45	1.083083
C23	C25	1.387137
C23	H46	1.082272
C24	C25	1.387166
C24	H47	1.082224
C25	H48	1.081880

Total SCF energy

	Value	Units
Total Energy	-1090.75659125	Eh
Nuclear Repulsion	2138.73513245	Eh
Electronic Energy	-3229.49172370	Eh
One Electron Energy	-5729.49420724	Eh
Two Electron Energy	2500.00248354	Eh
Potential Energy	-2176.78208329	Eh
Kinetic Energy	1086.02549204	Eh
Virial Ratio	2.00435634
Dispersion correction	-0.023896306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26677	-13.69289	-0.42612
y	16.43419	-16.03209	0.40209
z	-6.29589	5.49082	-0.80507
μ [Debye]			2.53085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75659125	Eh
Final Single Point Energy	-1090.78048755
Nuclear Repulsion	2138.73513245	Eh
Dispersion correction	-0.023896306	Eh

Report data

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