bitertanol_RR_CONF49_gas

Title:	bitertanol_RR_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210656
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_CONF49_gas
O	-4.589107	0.510569	0.122671
O	-1.279267	-0.548396	-0.691741
N	-2.202768	1.574170	-0.579698
N	-2.150422	2.665384	0.187640
N	-2.318147	3.236808	-1.972918
C	-3.814363	-1.618403	0.821872
C	-3.583198	-0.427263	-0.136850
C	-2.194588	0.241101	-0.004859
C	-2.727381	-2.686897	0.679572
C	-3.871013	-1.154063	2.280161
C	-5.158645	-2.254914	0.449427
C	0.052528	-0.437310	-0.426423
C	-2.300870	1.932586	-1.870998
C	0.859344	-1.416788	-0.995363
C	0.624702	0.562120	0.349749
C	-2.221933	3.637990	-0.687702
C	2.823679	-0.407774	-0.005306
C	2.223980	-1.396550	-0.786509
C	1.997574	0.561513	0.552579
C	4.281546	-0.390311	0.216888
C	4.980517	-1.570993	0.466152
C	4.995711	0.806955	0.183381
C	6.350240	-1.555785	0.674794
C	6.364878	0.823907	0.395513
C	7.048305	-0.357721	0.641499
H	-3.648226	-0.814517	-1.167915
H	-1.930577	0.380851	1.047977
H	-1.759124	-2.368534	1.065601
H	-3.018211	-3.570924	1.249883
H	-2.589117	-2.999321	-0.356561
H	-2.926045	-0.724943	2.618927
H	-4.075630	-2.007742	2.928230
H	-4.653348	-0.415816	2.447314
H	-5.983756	-1.550725	0.540308
H	-5.367906	-3.100588	1.106440
H	-5.147801	-2.634209	-0.575074
H	-4.641213	1.149386	-0.591484
H	-2.337164	1.226610	-2.686546
H	0.408129	-2.188058	-1.605899
H	0.036529	1.352058	0.796768
H	-2.200794	4.674416	-0.390248
H	2.838078	-2.153764	-1.257295
H	2.425864	1.333152	1.179657
H	4.442257	-2.509111	0.522144
H	4.478021	1.732309	-0.036573
H	6.872449	-2.482525	0.873521
H	6.901210	1.763081	0.358682
H	8.117593	-0.345070	0.805729

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	1.399547
O1	H37	0.959593
O2	C8	1.390297
O2	C12	1.362502
N3	C8	1.451751
N3	C13	1.343704
N3	N4	1.335026
N4	C16	1.310458
N5	C16	1.349809
N5	C13	1.308312
C6	C7	1.546415
C6	C11	1.533283
C6	C10	1.531479
C6	C9	1.530836
C7	C8	1.546729
C7	H26	1.103308
C8	H27	1.094393
C9	H29	1.091485
C9	H30	1.091007
C9	H28	1.089906
C10	H31	1.091728
C10	H32	1.091160
C10	H33	1.088576
C11	H36	1.092513
C11	H35	1.091156
C11	H34	1.088554
C12	C14	1.390691
C12	C15	1.388772
C13	H38	1.079277
C14	C18	1.380674
C14	H39	1.082223
C15	C19	1.387774
C15	H40	1.081562
C16	H41	1.078473
C17	C20	1.474806
C17	C18	1.395563
C17	C19	1.390397
C18	H42	1.082649
C19	H43	1.082629
C20	C21	1.394526
C20	C22	1.394489
C21	C23	1.385606
C21	H44	1.083016
C22	C24	1.385607
C22	H45	1.082896
C23	C25	1.386997
C23	H46	1.082147
C24	C25	1.387021
C24	H47	1.082154
C25	H48	1.081900

Total SCF energy

	Value	Units
Total Energy	-1090.75563995	Eh
Nuclear Repulsion	2136.28231257	Eh
Electronic Energy	-3227.03795251	Eh
One Electron Energy	-5724.52738775	Eh
Two Electron Energy	2497.48943523	Eh
Potential Energy	-2176.77326324	Eh
Kinetic Energy	1086.01762329	Eh
Virial Ratio	2.00436274
Dispersion correction	-0.024310212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01591	13.23875	0.22283
y	-15.35915	14.48446	-0.87469
z	8.28333	-8.30687	-0.02353
μ [Debye]			2.29507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75563995	Eh
Final Single Point Energy	-1090.77995016
Nuclear Repulsion	2136.28231257	Eh
Dispersion correction	-0.024310212	Eh

Report data

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