bitertanol_RR_CONF5_gas

Title:	bitertanol_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210655
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_CONF5_gas
O	-3.604947	-1.295184	-1.419418
O	-1.059197	-1.066144	-0.504476
N	-2.117673	1.005118	-0.284873
N	-2.037958	2.019145	0.586627
N	-2.295341	2.797418	-1.497931
C	-4.615179	-0.647451	0.659182
C	-3.344810	-1.164310	-0.047439
C	-2.056234	-0.360426	0.180832
C	-4.314282	-0.381194	2.136365
C	-5.203110	0.615637	0.022785
C	-5.661043	-1.766067	0.566952
C	0.257990	-0.793586	-0.288144
C	-2.272174	1.490170	-1.527613
C	1.155594	-1.548546	-1.035881
C	0.736130	0.152960	0.608368
C	-2.151712	3.071635	-0.185022
C	3.021081	-0.413245	0.006318
C	2.514962	-1.357816	-0.887239
C	2.105919	0.328286	0.744781
C	4.473241	-0.202107	0.152806
C	5.047665	-0.022618	1.410661
C	5.305859	-0.172238	-0.965448
C	6.411342	0.182417	1.546470
C	6.670035	0.030077	-0.830828
C	7.228617	0.209136	0.426045
H	-3.129003	-2.146812	0.404263
H	-1.844441	-0.299694	1.251641
H	-5.241887	-0.179979	2.674130
H	-3.844523	-1.242171	2.619580
H	-3.669340	0.486806	2.280799
H	-6.171937	0.827145	0.479789
H	-5.368790	0.496274	-1.047127
H	-4.586956	1.499401	0.179716
H	-5.306588	-2.686731	1.036672
H	-5.919010	-1.993696	-0.466694
H	-6.576979	-1.469742	1.080544
H	-2.919731	-1.843713	-1.810232
H	-2.364815	0.869979	-2.402965
H	0.780538	-2.293597	-1.725604
H	0.076108	0.785499	1.185420
H	-2.125266	4.073628	0.213394
H	3.196911	-1.971558	-1.462150
H	2.461198	1.091918	1.425031
H	4.423190	-0.067616	2.294323
H	4.877065	-0.281330	-1.953945
H	6.838048	0.313416	2.532300
H	7.297134	0.058466	-1.712337
H	8.293442	0.369120	0.531514

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	1.402543
O1	H37	0.960802
O2	C8	1.400631
O2	C12	1.362376
N3	C8	1.444080
N3	C13	1.342963
N3	N4	1.339447
N4	C16	1.310007
N5	C16	1.348909
N5	C13	1.307790
C6	C7	1.542820
C6	C11	1.534158
C6	C10	1.531684
C6	C9	1.530850
C7	C8	1.535827
C7	H26	1.102687
C8	H27	1.093241
C9	H29	1.093367
C9	H30	1.090979
C9	H28	1.090931
C10	H31	1.091886
C10	H32	1.089224
C10	H33	1.088720
C11	H34	1.092656
C11	H36	1.091111
C11	H35	1.089397
C12	C14	1.390959
C12	C15	1.388633
C13	H38	1.076782
C14	C18	1.380708
C14	H39	1.082352
C15	C19	1.387685
C15	H40	1.081075
C16	H41	1.078622
C17	C20	1.474723
C17	C18	1.395283
C17	C19	1.390222
C18	H42	1.082708
C19	H43	1.082634
C20	C22	1.394502
C20	C21	1.394410
C21	C23	1.385676
C21	H44	1.082983
C22	C24	1.385651
C22	H45	1.083001
C23	C25	1.387085
C23	H46	1.082174
C24	C25	1.387013
C24	H47	1.082182
C25	H48	1.081929

Total SCF energy

	Value	Units
Total Energy	-1090.75991486	Eh
Nuclear Repulsion	2140.85973213	Eh
Electronic Energy	-3231.61964699	Eh
One Electron Energy	-5733.90864747	Eh
Two Electron Energy	2502.28900048	Eh
Potential Energy	-2176.77743839	Eh
Kinetic Energy	1086.01752353	Eh
Virial Ratio	2.00436677
Dispersion correction	-0.024716326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50897	19.74235	0.23338
y	-5.58778	4.54497	-1.04281
z	7.58390	-7.17024	0.41366
μ [Debye]			2.91259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75991486	Eh
Final Single Point Energy	-1090.78463119
Nuclear Repulsion	2140.85973213	Eh
Dispersion correction	-0.024716326	Eh

Report data

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