bitertanol_RR_CONF3_gas

Title:	bitertanol_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210666
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_CONF3_gas
O	-3.578030	-1.595124	-1.069196
O	-1.035623	-1.133168	-0.278624
N	-2.141878	0.920820	-0.414643
N	-2.075090	2.079520	0.253905
N	-2.388860	2.454357	-1.931939
C	-4.580030	-0.585674	0.863178
C	-3.304520	-1.196064	0.247491
C	-2.034052	-0.333855	0.292023
C	-5.215509	0.509665	0.001789
C	-5.592697	-1.728733	1.011135
C	-4.270444	-0.026187	2.254070
C	0.280883	-0.815396	-0.133898
C	-2.330204	1.164746	-1.721557
C	1.176454	-1.708764	-0.712777
C	0.760673	0.301486	0.537132
C	-2.231399	2.968992	-0.695077
C	3.044320	-0.372894	0.048814
C	2.535748	-1.487368	-0.619379
C	2.130920	0.506005	0.620229
C	4.496500	-0.131910	0.136521
C	5.075763	0.332458	1.316972
C	5.325188	-0.358429	-0.962068
C	6.439229	0.566100	1.395954
C	6.689346	-0.129120	-0.883187
C	7.252312	0.335559	0.296149
H	-3.054373	-2.067724	0.874872
H	-1.797810	-0.072164	1.327117
H	-5.385676	0.177954	-1.021453
H	-6.187399	0.774316	0.422780
H	-4.629315	1.426498	-0.025075
H	-5.206300	-2.527719	1.648398
H	-5.855650	-2.162988	0.047371
H	-6.511010	-1.360420	1.470876
H	-3.777047	-0.765166	2.891125
H	-5.197352	0.257926	2.754263
H	-3.645023	0.866888	2.215845
H	-2.883646	-2.192741	-1.357823
H	-2.421080	0.392008	-2.465794
H	0.798724	-2.584022	-1.225267
H	0.101803	1.038641	0.974809
H	-2.225976	4.027594	-0.488455
H	3.215427	-2.208873	-1.054797
H	2.488361	1.397520	1.119752
H	4.455628	0.489955	2.190666
H	4.893698	-0.691951	-1.897644
H	6.869218	0.921411	2.323261
H	7.313124	-0.304031	-1.749996
H	8.317067	0.517339	0.357445

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	1.402755
O1	H37	0.960532
O2	C8	1.400500
O2	C12	1.362025
N3	C8	1.444027
N3	C13	1.342755
N3	N4	1.339404
N4	C16	1.310023
N5	C16	1.348878
N5	C13	1.307975
C6	C7	1.542262
C6	C10	1.534265
C6	C9	1.531533
C6	C11	1.530833
C7	C8	1.536059
C7	H26	1.102711
C8	H27	1.093486
C9	H29	1.091716
C9	H28	1.089042
C9	H30	1.088544
C10	H31	1.092605
C10	H33	1.091016
C10	H32	1.089295
C11	H34	1.093330
C11	H36	1.090961
C11	H35	1.090904
C12	C14	1.391134
C12	C15	1.388490
C13	H38	1.076695
C14	C18	1.380369
C14	H39	1.082314
C15	C19	1.387916
C15	H40	1.081235
C16	H41	1.078592
C17	C20	1.474650
C17	C18	1.395414
C17	C19	1.390424
C18	H42	1.082646
C19	H43	1.082629
C20	C22	1.394608
C20	C21	1.394506
C21	C23	1.385592
C21	H44	1.082919
C22	C24	1.385544
C22	H45	1.082923
C23	C25	1.387020
C23	H46	1.082144
C24	C25	1.386972
C24	H47	1.082151
C25	H48	1.081899

Total SCF energy

	Value	Units
Total Energy	-1090.75980661	Eh
Nuclear Repulsion	2139.66455935	Eh
Electronic Energy	-3230.42436596	Eh
One Electron Energy	-5731.50491469	Eh
Two Electron Energy	2501.08054872	Eh
Potential Energy	-2176.78023157	Eh
Kinetic Energy	1086.02042495	Eh
Virial Ratio	2.00436399
Dispersion correction	-0.024684655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.24478	19.51792	0.27314
y	-4.48605	3.53808	-0.94797
z	8.84631	-8.24536	0.60095
μ [Debye]			2.93619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75980661	Eh
Final Single Point Energy	-1090.78449127
Nuclear Repulsion	2139.66455935	Eh
Dispersion correction	-0.024684655	Eh

Report data

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