bitertanol_RS_CONF3_water

Title:	bitertanol_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210411
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_CONF3_water
O	4.010724	0.213600	1.315419
O	1.351801	0.368749	0.624759
N	2.261295	-1.670371	-0.010698
N	2.332521	-2.542464	-1.020416
N	2.324991	-3.614483	0.949186
C	3.827810	1.805549	-0.570219
C	3.634477	0.367301	-0.031863
C	2.243169	-0.237150	-0.258245
C	2.994187	2.859650	0.162563
C	5.310481	2.155465	-0.406017
C	3.485166	1.840547	-2.060935
C	0.009652	0.290263	0.409642
C	2.261848	-2.320541	1.154669
C	-0.779406	1.049003	1.268688
C	-0.588824	-0.472645	-0.584729
C	2.369805	-3.689541	-0.394226
C	-2.780625	0.296093	0.130511
C	-2.153564	1.048742	1.126852
C	-1.971246	-0.459653	-0.713067
C	-4.248402	0.305905	-0.024516
C	-4.981430	1.474834	0.190565
C	-4.938712	-0.850259	-0.394323
C	-6.360105	1.487596	0.039824
C	-6.317165	-0.837014	-0.547104
C	-7.034527	0.331963	-0.330827
H	4.318589	-0.266803	-0.606173
H	1.946197	-0.118539	-1.303150
H	3.286134	3.853571	-0.181742
H	1.925182	2.760392	-0.020735
H	3.152939	2.848655	1.243375
H	5.512235	3.143365	-0.823489
H	5.952211	1.441492	-0.927456
H	5.614736	2.175899	0.640544
H	3.781442	2.798801	-2.490289
H	2.416212	1.729095	-2.251367
H	4.008881	1.059328	-2.616935
H	3.474793	0.798011	1.863437
H	2.201063	-1.836128	2.114884
H	-0.312666	1.635388	2.049721
H	-0.016956	-1.078450	-1.274037
H	2.426521	-4.622836	-0.931508
H	-2.745235	1.635490	1.817827
H	-2.414440	-1.045209	-1.508250
H	-4.470838	2.391367	0.458746
H	-4.398779	-1.776381	-0.547284
H	-6.907202	2.406511	0.205060
H	-6.832294	-1.745884	-0.829300
H	-8.109891	0.342106	-0.449515

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	1.407251
O1	H37	0.963889
O2	C8	1.393322
O2	C12	1.361543
N3	C8	1.454555
N3	N4	1.336095
N3	C13	1.334467
N4	C16	1.307398
N5	C16	1.346253
N5	C13	1.311677
C6	C7	1.547825
C6	C10	1.532226
C6	C9	1.530695
C6	C11	1.529988
C7	C8	1.533737
C7	H26	1.095413
C8	H27	1.092743
C9	H30	1.092464
C9	H28	1.091631
C9	H29	1.089138
C10	H32	1.092462
C10	H31	1.091299
C10	H33	1.090082
C11	H36	1.092573
C11	H35	1.091489
C11	H34	1.091043
C12	C14	1.391495
C12	C15	1.388876
C13	H38	1.077202
C14	C18	1.381459
C14	H39	1.082454
C15	C19	1.388427
C15	H40	1.081285
C16	H41	1.078391
C17	C20	1.475974
C17	C18	1.397276
C17	C19	1.392074
C18	H42	1.082494
C19	H43	1.082411
C20	C22	1.396424
C20	C21	1.396419
C21	C23	1.386950
C21	H44	1.082893
C22	C24	1.386957
C22	H45	1.082879
C23	C25	1.388422
C23	H46	1.082138
C24	C25	1.388485
C24	H47	1.082145
C25	H48	1.081942

Solvation input


CPCM Dielectric	-0.03275604Eh
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	-1090.77661198	Eh
Nuclear Repulsion	2138.97055979	Eh
Electronic Energy	-3229.74717177	Eh
One Electron Energy	-5730.26735054	Eh
Two Electron Energy	2500.52017877	Eh
Potential Energy	-2176.80144192	Eh
Kinetic Energy	1086.02482994	Eh
Virial Ratio	2.00437539
Dispersion correction	-0.024290523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80075	-13.28198	-0.48124
y	17.61956	-15.61174	2.00781
z	-6.03938	5.62791	-0.41148
μ [Debye]			5.35120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77661198	Eh
Final Single Point Energy	-1090.8009025
CPCM Dielectric	-0.03275604	Eh
Nuclear Repulsion	2138.97055979	Eh
Dispersion correction	-0.024290523	Eh

Report data

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