bitertanol_RR_CONF51_water

Title:	bitertanol_RR_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210541
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_CONF51_water
O	-4.584873	0.560091	-0.089140
O	-1.274606	-0.655310	-0.583328
N	-2.168715	1.477504	-0.774928
N	-2.088284	2.663375	-0.166830
N	-2.266662	2.927164	-2.386754
C	-3.878098	-1.439444	1.020035
C	-3.591410	-0.435648	-0.118366
C	-2.198670	0.232731	-0.029860
C	-2.786220	-2.506779	1.120546
C	-4.007951	-0.731851	2.370773
C	-5.200080	-2.142184	0.697043
C	0.054667	-0.519234	-0.322080
C	-2.282316	1.649812	-2.094043
C	0.620067	0.522313	0.402617
C	0.870304	-1.521940	-0.838719
C	-2.146485	3.497061	-1.171943
C	2.830681	-0.435903	0.080920
C	1.994769	0.551285	0.595359
C	2.236213	-1.476020	-0.638549
C	4.292601	-0.378129	0.275552
C	4.841049	0.120921	1.458976
C	5.163702	-0.812507	-0.725916
C	6.215347	0.189419	1.632447
C	6.537983	-0.747163	-0.551248
C	7.070528	-0.243654	0.627927
H	-3.619950	-0.984410	-1.070062
H	-1.956645	0.499453	1.002705
H	-1.833725	-2.114067	1.477954
H	-3.097557	-3.270331	1.835883
H	-2.610720	-3.007772	0.167119
H	-4.206076	-1.466861	3.153312
H	-4.828284	-0.014659	2.386266
H	-3.096005	-0.205306	2.660598
H	-5.150830	-2.661642	-0.262864
H	-6.038435	-1.447131	0.659480
H	-5.426444	-2.888918	1.460382
H	-4.751498	0.867985	-0.984642
H	-2.364013	0.837354	-2.798996
H	0.029810	1.330629	0.810991
H	0.428834	-2.341601	-1.391038
H	-2.098768	4.564001	-1.023408
H	2.414035	1.386661	1.141429
H	2.844383	-2.278366	-1.036102
H	4.190252	0.444193	2.261790
H	4.767759	-1.186031	-1.662037
H	6.618738	0.576186	2.559146
H	7.194007	-1.082110	-1.343986
H	8.142666	-0.189425	0.762976

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	1.406883
O1	H37	0.961502
O2	C8	1.396008
O2	C12	1.361519
N3	C8	1.451028
N3	C13	1.335163
N3	N4	1.335119
N4	C16	1.307162
N5	C16	1.347216
N5	C13	1.310554
C6	C7	1.544588
C6	C11	1.531602
C6	C10	1.530373
C6	C9	1.530197
C7	C8	1.547349
C7	H26	1.098945
C8	H27	1.093575
C9	H29	1.091627
C9	H30	1.091246
C9	H28	1.090509
C10	H33	1.092197
C10	H31	1.091724
C10	H32	1.089748
C11	H34	1.092558
C11	H36	1.091576
C11	H35	1.089655
C12	C15	1.391977
C12	C14	1.389130
C13	H38	1.078759
C14	C18	1.388450
C14	H39	1.080994
C15	C19	1.381262
C15	H40	1.082495
C16	H41	1.078286
C17	C20	1.475950
C17	C19	1.397452
C17	C18	1.392098
C18	H42	1.082511
C19	H43	1.082441
C20	C22	1.396581
C20	C21	1.396545
C21	C23	1.386896
C21	H44	1.082844
C22	C24	1.386877
C22	H45	1.082873
C23	C25	1.388505
C23	H46	1.082166
C24	C25	1.388373
C24	H47	1.082123
C25	H48	1.081970

Solvation input


CPCM Dielectric	-0.03524736Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77422585	Eh
Nuclear Repulsion	2134.70101876	Eh
Electronic Energy	-3225.47524461	Eh
One Electron Energy	-5722.01375448	Eh
Two Electron Energy	2496.53850988	Eh
Potential Energy	-2176.79436280	Eh
Kinetic Energy	1086.02013695	Eh
Virial Ratio	2.00437753
Dispersion correction	-0.024206609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68653	13.74541	0.05888
y	-13.89086	12.42833	-1.46253
z	10.13635	-10.20355	-0.06720
μ [Debye]			3.72439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77422585	Eh
Final Single Point Energy	-1090.79843246
CPCM Dielectric	-0.03524736	Eh
Nuclear Repulsion	2134.70101876	Eh
Dispersion correction	-0.024206609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License