bitertanol_RS_CONF77_water

Title:	bitertanol_RS_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210375
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_CONF77_water
O	3.928055	0.169449	1.374539
O	1.327064	0.339645	0.603711
N	2.218659	-1.628000	-0.274600
N	2.566352	-2.290076	0.836287
N	2.104582	-3.726794	-0.819817
C	3.889362	1.827632	-0.366375
C	3.635142	0.353383	0.012341
C	2.230458	-0.175111	-0.323965
C	3.623221	2.025290	-1.860003
C	3.046945	2.823041	0.432956
C	5.372339	2.116051	-0.104771
C	-0.013454	0.292009	0.385195
C	1.952662	-2.498786	-1.249494
C	-0.799071	0.808775	1.412409
C	-0.624481	-0.208199	-0.757392
C	2.479518	-3.539038	0.459332
C	-2.813219	0.311274	0.162343
C	-2.174964	0.817528	1.297903
C	-2.009773	-0.193956	-0.855526
C	-4.284957	0.311352	0.051713
C	-5.084648	0.086202	1.174322
C	-4.913722	0.535553	-1.174861
C	-6.467873	0.087731	1.074420
C	-6.297088	0.534112	-1.275402
C	-7.080841	0.311397	-0.151094
H	4.313354	-0.240575	-0.620225
H	1.973639	0.085649	-1.354061
H	2.564204	1.957733	-2.116112
H	3.953748	3.018308	-2.168787
H	4.163373	1.298443	-2.471247
H	3.378187	3.839093	0.208109
H	3.149909	2.680992	1.508892
H	1.986953	2.772436	0.185786
H	5.624635	2.060965	0.953925
H	5.623561	3.121175	-0.447992
H	6.018315	1.416913	-0.641025
H	3.781701	-0.760905	1.595966
H	1.667963	-2.200977	-2.246463
H	-0.324469	1.212604	2.297533
H	-0.063672	-0.616284	-1.585647
H	2.695705	-4.349383	1.137065
H	-2.757913	1.245139	2.103464
H	-2.461110	-0.611237	-1.746500
H	-4.625052	-0.112268	2.134518
H	-4.319502	0.732280	-2.058566
H	-7.067709	-0.093919	1.956597
H	-6.763411	0.717153	-2.234607
H	-8.160002	0.312477	-0.229030

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	1.405423
O1	H37	0.967475
O2	C8	1.393441
O2	C12	1.359046
N3	C8	1.453775
N3	N4	1.339143
N3	C13	1.333957
N4	C16	1.307494
N5	C16	1.346125
N5	C13	1.309849
C6	C7	1.543199
C6	C11	1.533246
C6	C9	1.529975
C6	C10	1.529521
C7	C8	1.538033
C7	H26	1.101316
C8	H27	1.093183
C9	H30	1.092561
C9	H28	1.091638
C9	H29	1.091183
C10	H31	1.092080
C10	H32	1.090146
C10	H33	1.089604
C11	H36	1.092542
C11	H35	1.091415
C11	H34	1.089736
C12	C14	1.392627
C12	C15	1.388909
C13	H38	1.078745
C14	C18	1.380677
C14	H39	1.082483
C15	C19	1.388837
C15	H40	1.080299
C16	H41	1.078294
C17	C20	1.475890
C17	C18	1.397555
C17	C19	1.391704
C18	H42	1.082409
C19	H43	1.082434
C20	C21	1.396585
C20	C22	1.396458
C21	C23	1.386829
C21	H44	1.082864
C22	C24	1.387016
C22	H45	1.082928
C23	C25	1.388395
C23	H46	1.082144
C24	C25	1.388503
C24	H47	1.082144
C25	H48	1.081972

Solvation input


CPCM Dielectric	-0.03763504Eh
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	-1090.77539657	Eh
Nuclear Repulsion	2137.15361634	Eh
Electronic Energy	-3227.92901291	Eh
One Electron Energy	-5727.01746662	Eh
Two Electron Energy	2499.08845371	Eh
Potential Energy	-2176.80009265	Eh
Kinetic Energy	1086.02469608	Eh
Virial Ratio	2.00437439
Dispersion correction	-0.023777953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65422	-13.95442	-0.30020
y	16.48064	-15.89959	0.58106
z	-5.59443	3.93509	-1.65935
μ [Debye]			4.53352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77539657	Eh
Final Single Point Energy	-1090.79917452
CPCM Dielectric	-0.03763504	Eh
Nuclear Repulsion	2137.15361634	Eh
Dispersion correction	-0.023777953	Eh

Report data

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