bitertanol_RS_CONF1_water

Title:	bitertanol_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210422
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_CONF1_water
O	3.992425	0.203542	1.344724
O	1.356814	0.420138	0.596952
N	2.226727	-1.642152	-0.022099
N	2.266094	-2.518838	-1.030315
N	2.214713	-3.585294	0.942659
C	3.899281	1.788633	-0.553734
C	3.651881	0.360243	-0.011661
C	2.250660	-0.208338	-0.268449
C	3.066310	2.869382	0.139078
C	5.383281	2.104332	-0.340229
C	3.612148	1.816381	-2.056120
C	0.015331	0.335187	0.382649
C	2.199235	-2.289241	1.144733
C	-0.779810	1.067902	1.258712
C	-0.578684	-0.411411	-0.626919
C	2.258750	-3.664471	-0.400730
C	-2.777169	0.308593	0.117742
C	-2.154903	1.052691	1.123187
C	-1.961653	-0.415559	-0.747355
C	-4.246420	0.286824	-0.021780
C	-4.911829	-0.886255	-0.384102
C	-5.005649	1.436881	0.203696
C	-6.292011	-0.908330	-0.519154
C	-6.386146	1.414517	0.069749
C	-7.035846	0.242069	-0.292842
H	4.331845	-0.295278	-0.566433
H	1.978597	-0.082076	-1.319392
H	2.000521	2.785253	-0.068702
H	3.198689	2.873618	1.223326
H	3.383872	3.851824	-0.214853
H	5.623955	3.081990	-0.760632
H	6.024686	1.369043	-0.831041
H	5.651850	2.129133	0.715860
H	4.140578	1.019590	-2.584911
H	3.943250	2.764430	-2.482788
H	2.549165	1.723741	-2.285921
H	3.451846	0.795725	1.879542
H	2.156042	-1.799647	2.103770
H	-0.318164	1.644216	2.050275
H	-0.003057	-0.993145	-1.333394
H	2.279806	-4.600397	-0.936770
H	-2.750315	1.617875	1.828859
H	-2.400946	-0.990760	-1.552240
H	-4.350270	-1.798391	-0.543490
H	-4.515052	2.365805	0.467070
H	-6.787360	-1.830312	-0.794459
H	-6.954515	2.319197	0.241944
H	-8.112597	0.224813	-0.397689

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	1.407233
O1	H37	0.963814
O2	C8	1.393866
O2	C12	1.361146
N3	C8	1.455020
N3	N4	1.336648
N3	C13	1.334532
N4	C16	1.307251
N5	C16	1.346441
N5	C13	1.311803
C6	C7	1.547691
C6	C10	1.532157
C6	C9	1.530310
C6	C11	1.529830
C7	C8	1.533833
C7	H26	1.095368
C8	H27	1.092905
C9	H29	1.092308
C9	H30	1.091469
C9	H28	1.089108
C10	H32	1.092221
C10	H31	1.091090
C10	H33	1.089985
C11	H34	1.092581
C11	H36	1.091478
C11	H35	1.091087
C12	C14	1.391620
C12	C15	1.389061
C13	H38	1.077646
C14	C18	1.381839
C14	H39	1.082510
C15	C19	1.388209
C15	H40	1.081142
C16	H41	1.078768
C17	C20	1.476021
C17	C18	1.397074
C17	C19	1.392069
C18	H42	1.082553
C19	H43	1.082439
C20	C21	1.396482
C20	C22	1.396388
C21	C23	1.386949
C21	H44	1.082934
C22	C24	1.387160
C22	H45	1.083029
C23	C25	1.388498
C23	H46	1.082227
C24	C25	1.388602
C24	H47	1.082192
C25	H48	1.081981

Solvation input


CPCM Dielectric	-0.03280097Eh
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	-1090.77661333	Eh
Nuclear Repulsion	2139.44126294	Eh
Electronic Energy	-3230.21787628	Eh
One Electron Energy	-5731.22553031	Eh
Two Electron Energy	2501.00765404	Eh
Potential Energy	-2176.79714084	Eh
Kinetic Energy	1086.02052751	Eh
Virial Ratio	2.00437937
Dispersion correction	-0.024280167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45348	-13.85542	-0.40194
y	17.30957	-15.32070	1.98887
z	-5.87439	5.46375	-0.41064
μ [Debye]			5.26207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77661333	Eh
Final Single Point Energy	-1090.8008935
CPCM Dielectric	-0.03280097	Eh
Nuclear Repulsion	2139.44126294	Eh
Dispersion correction	-0.024280167	Eh

Report data

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