bitertanol_RS_CONF17_water

Title:	bitertanol_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210414
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_CONF17_water
O	2.949711	2.356409	0.506505
O	1.073893	0.557980	0.919247
N	2.240263	-1.211633	-0.033966
N	2.009649	-1.956504	-1.121410
N	2.714217	-3.240449	0.577053
C	4.507746	0.934446	-0.606104
C	3.317273	1.003743	0.377217
C	2.050596	0.221703	-0.033064
C	5.066577	-0.485937	-0.733289
C	4.126560	1.452643	-1.993948
C	5.628781	1.810049	-0.032542
C	-0.251468	0.441441	0.628086
C	2.659152	-1.991442	0.966662
C	-1.122866	0.957720	1.583165
C	-0.763099	-0.147075	-0.521329
C	2.309088	-3.159005	-0.706285
C	-3.028520	0.299669	0.239274
C	-2.488611	0.885931	1.387018
C	-2.137938	-0.209665	-0.701830
C	-4.487685	0.216488	0.033306
C	-5.037321	0.318941	-1.246722
C	-5.354891	0.027054	1.111539
C	-6.407259	0.229968	-1.442871
C	-6.725430	-0.057442	0.916008
C	-7.258425	0.041900	-0.362148
H	3.663061	0.604713	1.343641
H	1.738886	0.500917	-1.042773
H	4.419843	-1.156820	-1.296799
H	6.016088	-0.451219	-1.270847
H	5.268242	-0.936313	0.241162
H	3.386214	0.820456	-2.488456
H	5.007169	1.465816	-2.638579
H	3.733296	2.468965	-1.963061
H	5.349965	2.860064	0.038798
H	6.509514	1.748158	-0.674050
H	5.927407	1.472637	0.962912
H	2.343545	2.442135	1.249269
H	2.904295	-1.622437	1.949770
H	-0.725774	1.425473	2.475013
H	-0.127671	-0.582735	-1.279154
H	2.229239	-4.016299	-1.355522
H	-3.140755	1.315430	2.136619
H	-2.511723	-0.693988	-1.594796
H	-4.392007	0.487458	-2.099867
H	-4.958282	-0.076530	2.113823
H	-6.810399	0.317045	-2.443340
H	-7.377893	-0.210394	1.765696
H	-8.327432	-0.026120	-0.514623

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	1.407666
O1	H37	0.962541
O2	C8	1.404965
O2	C12	1.361961
N3	C8	1.445831
N3	N4	1.338114
N3	C13	1.335974
N4	C16	1.306905
N5	C16	1.348228
N5	C13	1.309521
C6	C7	1.545622
C6	C11	1.533745
C6	C9	1.531651
C6	C10	1.529687
C7	C8	1.544146
C7	H26	1.101258
C8	H27	1.092994
C9	H30	1.092274
C9	H29	1.091671
C9	H28	1.088987
C10	H31	1.091930
C10	H32	1.091419
C10	H33	1.090193
C11	H36	1.092682
C11	H35	1.091354
C11	H34	1.088742
C12	C14	1.392140
C12	C15	1.388982
C13	H38	1.078314
C14	C18	1.381625
C14	H39	1.082528
C15	C19	1.388049
C15	H40	1.080679
C16	H41	1.078349
C17	C20	1.475976
C17	C18	1.397326
C17	C19	1.392205
C18	H42	1.082434
C19	H43	1.082438
C20	C21	1.396806
C20	C22	1.396609
C21	C23	1.386766
C21	H44	1.082906
C22	C24	1.386993
C22	H45	1.082867
C23	C25	1.388458
C23	H46	1.082147
C24	C25	1.388393
C24	H47	1.082161
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03279926Eh
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	-1090.77511047	Eh
Nuclear Repulsion	2130.08397614	Eh
Electronic Energy	-3220.85908661	Eh
One Electron Energy	-5712.72067320	Eh
Two Electron Energy	2491.86158659	Eh
Potential Energy	-2176.78124404	Eh
Kinetic Energy	1086.00613357	Eh
Virial Ratio	2.00439130
Dispersion correction	-0.024191290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.15385	-19.15436	-0.00051
y	7.74916	-7.01977	0.72939
z	-5.62689	6.11712	0.49022
μ [Debye]			2.23379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77511047	Eh
Final Single Point Energy	-1090.79930176
CPCM Dielectric	-0.03279926	Eh
Nuclear Repulsion	2130.08397614	Eh
Dispersion correction	-0.024191290	Eh

Report data

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