bitertanol_RR_CONF44_water

Title:	bitertanol_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210548
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_CONF44_water
O	-3.594809	-1.006937	-1.529400
O	-1.035713	-0.929696	-0.716385
N	-2.150242	1.020386	-0.072845
N	-2.002739	1.873168	0.949854
N	-2.495550	2.984783	-0.932586
C	-4.507164	-0.921785	0.761382
C	-3.300321	-1.199562	-0.166894
C	-2.026359	-0.409528	0.130961
C	-5.590823	-1.948028	0.404888
C	-4.093859	-1.147006	2.216951
C	-5.106974	0.476602	0.602389
C	0.281749	-0.704604	-0.453845
C	-2.444599	1.700152	-1.186484
C	0.768822	0.030016	0.620057
C	1.176418	-1.280496	-1.352508
C	-2.222745	3.031488	0.387006
C	3.052073	-0.386625	-0.105496
C	2.139604	0.180052	0.780209
C	2.537479	-1.123243	-1.175861
C	4.506468	-0.212223	0.077632
C	5.362210	-0.118617	-1.022225
C	5.063905	-0.132928	1.356052
C	6.728452	0.046678	-0.849547
C	6.429265	0.037309	1.528916
C	7.268935	0.126776	0.426767
H	-3.013529	-2.245520	0.019797
H	-1.763444	-0.544014	1.181969
H	-6.426563	-1.867269	1.101455
H	-6.004659	-1.790976	-0.593909
H	-5.216802	-2.973197	0.458799
H	-3.600625	-2.112481	2.353928
H	-4.971717	-1.136907	2.864798
H	-3.420550	-0.371107	2.585373
H	-4.476376	1.261992	1.017608
H	-6.055942	0.525900	1.140199
H	-5.316146	0.717747	-0.440443
H	-4.241867	-1.666079	-1.799914
H	-2.599900	1.240927	-2.147526
H	0.117205	0.509467	1.336351
H	0.800635	-1.862974	-2.184000
H	-2.177266	3.950288	0.949848
H	2.490271	0.778040	1.611493
H	3.207166	-1.602751	-1.878288
H	4.959240	-0.155849	-2.026582
H	4.429651	-0.222449	2.229087
H	7.371262	0.121049	-1.716919
H	6.838095	0.091962	2.529397
H	8.334534	0.257276	0.561413

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	1.407214
O1	H37	0.962460
O2	C8	1.403549
O2	C12	1.362094
N3	C8	1.449668
N3	N4	1.339742
N3	C13	1.337505
N4	C16	1.306486
N5	C16	1.348305
N5	C13	1.310472
C6	C7	1.547684
C6	C9	1.534464
C6	C11	1.529881
C6	C10	1.529780
C7	C8	1.528349
C7	H26	1.100514
C8	H27	1.091709
C9	H30	1.092598
C9	H29	1.092484
C9	H28	1.090958
C10	H31	1.092787
C10	H33	1.091375
C10	H32	1.091074
C11	H35	1.091884
C11	H36	1.090597
C11	H34	1.089449
C12	C15	1.392724
C12	C14	1.389306
C13	H38	1.076386
C14	C18	1.388237
C14	H39	1.080535
C15	C19	1.381456
C15	H40	1.082531
C16	H41	1.078449
C17	C20	1.476217
C17	C19	1.397532
C17	C18	1.392191
C18	H42	1.082400
C19	H43	1.082503
C20	C22	1.396919
C20	C21	1.396690
C21	C23	1.386996
C21	H44	1.082822
C22	C24	1.386748
C22	H45	1.082812
C23	C25	1.388350
C23	H46	1.082160
C24	C25	1.388446
C24	H47	1.082170
C25	H48	1.081971

Solvation input


CPCM Dielectric	-0.03463647Eh
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	-1090.77491031	Eh
Nuclear Repulsion	2136.30719476	Eh
Electronic Energy	-3227.08210507	Eh
One Electron Energy	-5725.90009242	Eh
Two Electron Energy	2498.81798735	Eh
Potential Energy	-2176.78019983	Eh
Kinetic Energy	1086.00528952	Eh
Virial Ratio	2.00439189
Dispersion correction	-0.024333986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83810	19.08653	-0.75157
y	-8.18945	6.30478	-1.88467
z	8.02158	-7.40565	0.61593
μ [Debye]			5.38970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77491031	Eh
Final Single Point Energy	-1090.79924429
CPCM Dielectric	-0.03463647	Eh
Nuclear Repulsion	2136.30719476	Eh
Dispersion correction	-0.024333986	Eh

Report data

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