bitertanol_RS_CONF11_gas

Title:	bitertanol_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210506
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_CONF11_gas
O	3.003236	2.339904	0.719178
O	1.080781	0.523468	0.968303
N	2.193590	-1.119806	-0.238881
N	2.096532	-1.644134	-1.465209
N	2.505409	-3.250340	0.043052
C	4.555537	0.951834	-0.435492
C	3.325328	0.993564	0.500041
C	2.050389	0.299324	-0.019342
C	5.159613	-0.454217	-0.515906
C	4.207453	1.439697	-1.843704
C	5.624287	1.873767	0.167631
C	-0.245453	0.406159	0.673375
C	2.435021	-2.094879	0.650861
C	-0.750220	-0.057479	-0.533842
C	-1.118834	0.789537	1.685547
C	2.294307	-2.921602	-1.248558
C	-3.016701	0.261168	0.281555
C	-2.124810	-0.120504	-0.714178
C	-2.483314	0.717076	1.487530
C	-4.474704	0.180933	0.074667
C	-5.047409	-0.927674	-0.547582
C	-5.314177	1.210550	0.498152
C	-6.417189	-1.004158	-0.741938
C	-6.684390	1.134102	0.306415
C	-7.241617	0.026318	-0.314981
H	3.613647	0.497730	1.444087
H	1.757763	0.732940	-0.980068
H	5.330969	-0.882420	0.474080
H	4.558232	-1.153089	-1.093104
H	6.130748	-0.401386	-1.011054
H	5.115117	1.522627	-2.443691
H	3.737066	2.423075	-1.826773
H	3.546143	0.747213	-2.367864
H	6.540408	1.803259	-0.421144
H	5.872109	1.581789	1.191015
H	5.316283	2.916952	0.182642
H	2.264685	2.384521	1.332214
H	2.539577	-1.923212	1.710669
H	-0.107794	-0.383319	-1.340203
H	-0.720198	1.136508	2.630212
H	2.279958	-3.643584	-2.049615
H	-2.504167	-0.462307	-1.668807
H	-3.147353	0.999039	2.294828
H	-4.416167	-1.750579	-0.859174
H	-4.887292	2.092123	0.960274
H	-6.842742	-1.876968	-1.219548
H	-7.318122	1.947220	0.635419
H	-8.311362	-0.033789	-0.465125

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	1.401569
O1	H37	0.960865
O2	C8	1.402078
O2	C12	1.363686
N3	C8	1.443133
N3	C13	1.341901
N3	N4	1.337244
N4	C16	1.310716
N5	C16	1.349403
N5	C13	1.307469
C6	C7	1.546085
C6	C11	1.534909
C6	C9	1.532434
C6	C10	1.530436
C7	C8	1.541816
C7	H26	1.104628
C8	H27	1.093914
C9	H28	1.092151
C9	H30	1.091360
C9	H29	1.087768
C10	H33	1.091608
C10	H31	1.091199
C10	H32	1.090221
C11	H35	1.092695
C11	H34	1.091286
C11	H36	1.087808
C12	C15	1.390779
C12	C14	1.388208
C13	H38	1.078700
C14	C18	1.387801
C14	H39	1.081250
C15	C19	1.380676
C15	H40	1.082447
C16	H41	1.078497
C17	C20	1.474793
C17	C19	1.395252
C17	C18	1.390190
C18	H42	1.082616
C19	H43	1.082673
C20	C21	1.394344
C20	C22	1.394333
C21	C23	1.385612
C21	H44	1.082926
C22	C24	1.385673
C22	H45	1.083032
C23	C25	1.387031
C23	H46	1.082129
C24	C25	1.387018
C24	H47	1.082137
C25	H48	1.081901

Total SCF energy

	Value	Units
Total Energy	-1090.75850630	Eh
Nuclear Repulsion	2134.75765828	Eh
Electronic Energy	-3225.51616458	Eh
One Electron Energy	-5721.47038800	Eh
Two Electron Energy	2495.95422342	Eh
Potential Energy	-2176.77227104	Eh
Kinetic Energy	1086.01376474	Eh
Virial Ratio	2.00436895
Dispersion correction	-0.024487050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33702	-19.61045	-0.27343
y	7.61940	-7.14079	0.47861
z	-4.04183	4.36033	0.31850
μ [Debye]			1.61813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7585063	Eh
Final Single Point Energy	-1090.78299335
Nuclear Repulsion	2134.75765828	Eh
Dispersion correction	-0.024487050	Eh

Report data

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