bitertanol_RR_CONF34_water

Title:	bitertanol_RR_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210555
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_RR_CONF34_water
O	-4.521154	0.638225	-0.050983
O	-1.286677	-0.647276	-0.577047
N	-2.198544	1.474874	-0.839795
N	-2.042870	2.677900	-0.281579
N	-2.436702	2.873614	-2.480513
C	-3.827995	-1.434272	1.060475
C	-3.587444	-0.416007	-0.083211
C	-2.205772	0.261445	-0.048584
C	-2.832247	-2.594743	0.999550
C	-3.747752	-0.767617	2.434004
C	-5.235019	-2.015919	0.872693
C	0.043236	-0.513305	-0.316122
C	-2.444100	1.608034	-2.144022
C	0.615439	0.545693	0.376650
C	0.851517	-1.539008	-0.797712
C	-2.188852	3.479831	-1.302444
C	2.818059	-0.443916	0.097138
C	1.989124	0.566735	0.575935
C	2.217131	-1.499601	-0.593199
C	4.279338	-0.391292	0.297311
C	4.825543	0.145463	1.465242
C	5.152456	-0.865967	-0.683907
C	6.199295	0.212902	1.642468
C	6.526318	-0.801859	-0.505246
C	7.056506	-0.259478	0.657511
H	-3.657167	-0.960736	-1.037511
H	-1.948957	0.569927	0.968329
H	-1.819352	-2.302534	1.274933
H	-3.138244	-3.372285	1.701563
H	-2.794277	-3.050227	0.008441
H	-4.424568	0.082556	2.518257
H	-2.741483	-0.419155	2.672881
H	-4.023015	-1.481055	3.211659
H	-5.412529	-2.808334	1.601102
H	-5.362787	-2.452181	-0.120852
H	-6.025228	-1.277677	1.023681
H	-5.390899	0.275360	-0.244040
H	-2.613658	0.775247	-2.807678
H	0.031064	1.374022	0.751515
H	0.404071	-2.370895	-1.326193
H	-2.110004	4.549616	-1.195802
H	2.414566	1.414476	1.097261
H	2.819214	-2.319104	-0.963592
H	4.172832	0.499922	2.253203
H	4.758692	-1.270372	-1.608001
H	6.600556	0.630064	2.556784
H	7.184044	-1.168012	-1.282632
H	8.128303	-0.205038	0.794787

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	1.408637
O1	H37	0.961976
O2	C8	1.396346
O2	C12	1.361873
N3	C8	1.448612
N3	N4	1.335332
N3	C13	1.333806
N4	C16	1.306357
N5	C16	1.347878
N5	C13	1.309570
C6	C7	1.550079
C6	C11	1.534044
C6	C9	1.530333
C6	C10	1.528872
C7	C8	1.539207
C7	H26	1.101036
C8	H27	1.093264
C9	H30	1.091423
C9	H29	1.091342
C9	H28	1.089577
C10	H32	1.091359
C10	H33	1.090647
C10	H31	1.089942
C11	H35	1.092603
C11	H36	1.091892
C11	H34	1.090876
C12	C15	1.391874
C12	C14	1.388822
C13	H38	1.078297
C14	C18	1.388225
C14	H39	1.080808
C15	C19	1.381405
C15	H40	1.082375
C16	H41	1.077975
C17	C20	1.475864
C17	C19	1.397194
C17	C18	1.392047
C18	H42	1.082334
C19	H43	1.082257
C20	C21	1.396606
C20	C22	1.396582
C21	C23	1.386777
C21	H44	1.082846
C22	C24	1.386913
C22	H45	1.082840
C23	C25	1.388558
C23	H46	1.082131
C24	C25	1.388265
C24	H47	1.082128
C25	H48	1.081923

Solvation input


CPCM Dielectric	-0.03612189Eh
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	-1090.77375139	Eh
Nuclear Repulsion	2134.53219346	Eh
Electronic Energy	-3225.30594485	Eh
One Electron Energy	-5722.06806322	Eh
Two Electron Energy	2496.76211837	Eh
Potential Energy	-2176.80676418	Eh
Kinetic Energy	1086.03301279	Eh
Virial Ratio	2.00436519
Dispersion correction	-0.024040042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93650	13.39234	-0.54416
y	-14.43844	12.41549	-2.02295
z	11.11584	-10.56018	0.55566
μ [Debye]			5.50885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77375139	Eh
Final Single Point Energy	-1090.79779143
CPCM Dielectric	-0.03612189	Eh
Nuclear Repulsion	2134.53219346	Eh
Dispersion correction	-0.024040042	Eh

Report data

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