bitertanol_RR_CONF58_gas

Title:	bitertanol_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438734
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF58_gas
O	-3.652586	-0.849535	-1.757554
O	-1.085058	-1.130044	-0.733862
N	-1.997433	0.880531	0.013924
N	-2.328635	1.546856	-1.098400
N	-1.662145	2.975221	0.489027
C	-4.640675	-0.792954	0.491601
C	-3.421116	-1.124499	-0.411424
C	-2.073186	-0.562259	0.072588
C	-4.330819	-1.117272	1.955209
C	-5.112766	0.658624	0.381415
C	-5.783530	-1.704193	0.028462
C	0.223465	-0.868514	-0.466774
C	-1.593292	1.753856	0.948325
C	0.744425	-0.732146	0.813955
C	1.072313	-0.778935	-1.562680
C	-2.115185	2.796311	-0.768071
C	2.967435	-0.418086	-0.099862
C	2.101343	-0.506086	0.985536
C	2.424831	-0.565185	-1.376408
C	4.410469	-0.183900	0.094322
C	5.354162	-0.901506	-0.639686
C	4.864555	0.756837	1.017899
C	6.710507	-0.686502	-0.455168
C	6.220802	0.971417	1.204484
C	7.149523	0.250241	0.468824
H	-3.286456	-2.212147	-0.336629
H	-1.939149	-0.828326	1.125237
H	-3.911312	-2.120139	2.071961
H	-3.637341	-0.404772	2.407565
H	-5.243795	-1.080745	2.551276
H	-5.309996	0.944194	-0.651627
H	-4.410305	1.375977	0.805769
H	-6.049360	0.778466	0.929059
H	-6.037273	-1.527276	-1.015720
H	-6.678988	-1.527861	0.627089
H	-5.521461	-2.759496	0.133374
H	-3.414148	0.070717	-1.936990
H	-1.266040	1.456452	1.932614
H	0.120268	-0.831972	1.693010
H	0.658858	-0.872697	-2.558038
H	-2.293787	3.606064	-1.457540
H	2.495304	-0.428088	1.991034
H	3.067325	-0.478274	-2.243580
H	5.023176	-1.654563	-1.344135
H	4.148125	1.345823	1.577166
H	7.426861	-1.260052	-1.028676
H	6.552939	1.711783	1.920430
H	8.208494	0.417496	0.614212

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	1.393287
O1	H37	0.967426
O2	C12	1.360870
O2	C8	1.396115
N3	C13	1.341317
N3	C8	1.445968
N3	N4	1.338263
N4	C16	1.309892
N5	C13	1.306686
N5	C16	1.348165
C6	C9	1.530798
C6	C11	1.533288
C6	C7	1.553287
C6	C10	1.530389
C7	C8	1.538602
C7	H26	1.098502
C8	H27	1.093996
C9	H28	1.093325
C9	H30	1.090942
C9	H29	1.092334
C10	H32	1.090011
C10	H33	1.091551
C10	H31	1.089782
C11	H34	1.089037
C11	H36	1.092406
C11	H35	1.091463
C12	C14	1.389339
C12	C15	1.389092
C13	H38	1.079059
C14	C18	1.386279
C14	H39	1.082716
C15	C19	1.381916
C15	H40	1.081884
C16	H41	1.078409
C17	C18	1.391384
C17	C20	1.474753
C17	C19	1.394857
C18	H42	1.082735
C19	H43	1.082746
C20	C22	1.394337
C20	C21	1.394375
C21	C23	1.385621
C21	H44	1.083003
C22	H45	1.083031
C22	C24	1.385736
C23	H46	1.082143
C23	C25	1.387077
C24	H47	1.082144
C24	C25	1.387016
C25	H48	1.081911

Total SCF energy

	Value	Units
Total Energy	-1090.75544749	Eh
Nuclear Repulsion	2150.35525663	Eh
Electronic Energy	-3241.11070412	Eh
One Electron Energy	-5752.69376383	Eh
Two Electron Energy	2511.58305972	Eh
Potential Energy	-2176.78620481	Eh
Kinetic Energy	1086.03075732	Eh
Virial Ratio	2.00435042
Dispersion correction	-0.024958601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.15508	20.40513	0.25006
y	-5.41491	5.16474	-0.25017
z	7.80390	-6.86443	0.93947
μ [Debye]			2.55160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75544749	Eh
Final Single Point Energy	-1090.78040609
Nuclear Repulsion	2150.35525663	Eh
Dispersion correction	-0.024958601	Eh

Report data

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