bitertanol_RS_CONF91_water

Title:	bitertanol_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210366
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_CONF91_water
O	3.415802	2.119871	1.139886
O	1.207741	0.722991	1.176697
N	1.978277	-0.982941	-0.189330
N	2.427181	-1.919574	0.653213
N	1.329145	-2.862769	-1.063473
C	4.496987	0.987116	-0.655364
C	3.493989	0.862091	0.513476
C	2.073097	0.425946	0.101988
C	4.115519	2.120382	-1.610510
C	5.874448	1.283087	-0.052797
C	4.604295	-0.315592	-1.452980
C	-0.128387	0.556568	0.898946
C	1.313211	-1.560831	-1.192970
C	-0.791738	-0.556979	1.390851
C	-0.807370	1.497694	0.138401
C	2.021059	-3.022778	0.082771
C	-2.847543	0.211601	0.365584
C	-2.142881	-0.719782	1.128712
C	-2.156098	1.321815	-0.122489
C	-4.285312	0.030792	0.081513
C	-5.148365	1.127439	0.039062
C	-4.813897	-1.239659	-0.154526
C	-6.497893	0.959335	-0.232824
C	-6.163637	-1.407808	-0.425943
C	-7.011589	-0.309144	-0.466953
H	3.881751	0.107099	1.211048
H	1.749706	0.947888	-0.805050
H	3.145358	1.960900	-2.085796
H	4.089934	3.091555	-1.116794
H	4.849772	2.186306	-2.415663
H	6.194977	0.483164	0.618504
H	5.892177	2.217511	0.507096
H	6.621239	1.362326	-0.844757
H	3.731045	-0.503131	-2.078631
H	4.757659	-1.184751	-0.810932
H	5.460053	-0.256959	-2.127958
H	2.931323	2.024254	1.966226
H	0.851279	-1.000139	-1.990610
H	-0.261303	-1.287723	1.988052
H	-0.290170	2.366705	-0.248988
H	2.233623	-3.988904	0.512401
H	-2.652507	-1.582106	1.539012
H	-2.668815	2.055877	-0.730704
H	-4.768918	2.121526	0.239620
H	-4.164361	-2.105991	-0.147675
H	-7.150219	1.822395	-0.254912
H	-6.551483	-2.400389	-0.613791
H	-8.064153	-0.440322	-0.680256

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	1.407307
O1	H37	0.962653
O2	C8	1.411409
O2	C12	1.374802
N3	C8	1.441811
N3	N4	1.337414
N3	C13	1.335501
N4	C16	1.306674
N5	C16	1.348415
N5	C13	1.308459
C6	C7	1.545258
C6	C10	1.532346
C6	C11	1.531259
C6	C9	1.530397
C7	C8	1.542232
C7	H26	1.098626
C8	H27	1.095319
C9	H28	1.092036
C9	H30	1.091671
C9	H29	1.089765
C10	H31	1.092365
C10	H33	1.091410
C10	H32	1.089469
C11	H36	1.091492
C11	H35	1.091414
C11	H34	1.090493
C12	C15	1.387503
C12	C14	1.386359
C13	H38	1.078882
C14	C18	1.385933
C14	H39	1.082588
C15	C19	1.384942
C15	H40	1.082934
C16	H41	1.078501
C17	C20	1.476675
C17	C19	1.396025
C17	C18	1.395130
C18	H42	1.082436
C19	H43	1.082428
C20	C21	1.396172
C20	C22	1.396124
C21	C23	1.386869
C21	H44	1.082780
C22	C24	1.386989
C22	H45	1.082809
C23	C25	1.388430
C23	H46	1.082077
C24	C25	1.388440
C24	H47	1.082094
C25	H48	1.081941

Solvation input


CPCM Dielectric	-0.03367231Eh
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	-1090.77355276	Eh
Nuclear Repulsion	2155.90379402	Eh
Electronic Energy	-3246.67734678	Eh
One Electron Energy	-5764.65426985	Eh
Two Electron Energy	2517.97692306	Eh
Potential Energy	-2176.80183420	Eh
Kinetic Energy	1086.02828144	Eh
Virial Ratio	2.00436938
Dispersion correction	-0.025062133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91797	-19.46766	-0.54969
y	7.52388	-6.86853	0.65535
z	-7.86674	7.27124	-0.59550
μ [Debye]			2.64916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77355276	Eh
Final Single Point Energy	-1090.79861489
CPCM Dielectric	-0.03367231	Eh
Nuclear Repulsion	2155.90379402	Eh
Dispersion correction	-0.025062133	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License