bitertanol_RS_CONF90_gas

Title:	bitertanol_RS_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210477
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_CONF90_gas
O	3.375120	2.207878	0.983066
O	1.194004	0.764632	1.132559
N	1.947449	-0.935690	-0.266504
N	2.392374	-1.893540	0.552288
N	1.348987	-2.796427	-1.217117
C	4.552036	0.884074	-0.598614
C	3.465659	0.893384	0.501472
C	2.056142	0.460444	0.058866
C	4.184143	1.805925	-1.764258
C	5.851983	1.386693	0.043182
C	4.817237	-0.526069	-1.134122
C	-0.141525	0.600505	0.877465
C	1.311743	-1.494791	-1.309889
C	-0.786514	-0.539308	1.331501
C	-0.845845	1.569504	0.177550
C	2.018029	-2.989525	-0.059277
C	-2.866645	0.252112	0.377177
C	-2.138937	-0.703717	1.084387
C	-2.197023	1.391155	-0.068190
C	-4.305131	0.063641	0.108470
C	-4.801191	-1.182679	-0.272106
C	-5.200328	1.125910	0.227900
C	-6.151774	-1.362010	-0.524339
C	-6.550787	0.948021	-0.026016
C	-7.032068	-0.297117	-0.402654
H	3.784571	0.197998	1.292746
H	1.752123	1.008733	-0.841165
H	3.323402	1.439051	-2.328271
H	3.965093	2.819667	-1.430828
H	5.014846	1.861507	-2.469769
H	5.768157	2.410539	0.401626
H	6.663617	1.351550	-0.685594
H	6.144915	0.757818	0.886978
H	4.012696	-0.905720	-1.762883
H	4.983179	-1.245186	-0.331182
H	5.715762	-0.513155	-1.753489
H	2.742816	2.224841	1.706304
H	0.849275	-0.916886	-2.095595
H	-0.229825	-1.285868	1.882991
H	-0.340394	2.462708	-0.169071
H	2.236383	-3.966767	0.341973
H	-2.640093	-1.584851	1.464033
H	-2.735129	2.141482	-0.633507
H	-4.119446	-2.014869	-0.396574
H	-4.840132	2.095693	0.548210
H	-6.516004	-2.335459	-0.825404
H	-7.230734	1.783138	0.079764
H	-8.086580	-0.436754	-0.600082

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	1.402863
O1	H37	0.960817
O2	C8	1.410188
O2	C12	1.369543
N3	C8	1.437661
N3	C13	1.343640
N3	N4	1.336359
N4	C16	1.309706
N5	C16	1.351110
N5	C13	1.305469
C6	C7	1.546121
C6	C10	1.534402
C6	C11	1.531536
C6	C9	1.530974
C7	C8	1.539505
C7	H26	1.100628
C8	H27	1.096861
C9	H28	1.092512
C9	H30	1.091285
C9	H29	1.089418
C10	H33	1.092376
C10	H32	1.091375
C10	H31	1.088012
C11	H36	1.091389
C11	H35	1.090586
C11	H34	1.089386
C12	C15	1.387410
C12	C14	1.386122
C13	H38	1.079437
C14	C18	1.384610
C14	H39	1.082310
C15	C19	1.384875
C15	H40	1.083254
C16	H41	1.078741
C17	C20	1.475455
C17	C19	1.394333
C17	C18	1.394028
C18	H42	1.082444
C19	H43	1.082650
C20	C21	1.394355
C20	C22	1.394294
C21	C23	1.385589
C21	H44	1.082963
C22	C24	1.385589
C22	H45	1.082968
C23	C25	1.386983
C23	H46	1.082084
C24	C25	1.387031
C24	H47	1.082099
C25	H48	1.081883

Total SCF energy

	Value	Units
Total Energy	-1090.75596607	Eh
Nuclear Repulsion	2155.96654689	Eh
Electronic Energy	-3246.72251296	Eh
One Electron Energy	-5764.16084953	Eh
Two Electron Energy	2517.43833657	Eh
Potential Energy	-2176.78453838	Eh
Kinetic Energy	1086.02857231	Eh
Virial Ratio	2.00435292
Dispersion correction	-0.025170443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33191	-19.88896	-0.55705
y	6.67549	-6.18771	0.48778
z	-6.99427	6.77757	-0.21670
μ [Debye]			1.96097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75596607	Eh
Final Single Point Energy	-1090.78113651
Nuclear Repulsion	2155.96654689	Eh
Dispersion correction	-0.025170443	Eh

Report data

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