bitertanol_RR_CONF40_water

Title:	bitertanol_RR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210550
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_CONF40_water
O	-3.649566	-1.127202	-1.401486
O	-1.049367	-0.992265	-0.625046
N	-2.162376	1.024225	-0.261674
N	-2.037122	2.016383	0.628749
N	-2.438195	2.843685	-1.414480
C	-4.494059	-0.845548	0.895917
C	-3.310339	-1.191380	-0.036741
C	-2.039311	-0.362340	0.145036
C	-5.087873	0.542772	0.650963
C	-5.586452	-1.890805	0.636209
C	-4.054971	-0.970889	2.356559
C	0.267615	-0.740632	-0.384764
C	-2.398205	1.535158	-1.475219
C	1.164784	-1.443091	-1.185448
C	0.748277	0.134472	0.581300
C	-2.216727	3.081958	-0.105640
C	3.032328	-0.396103	-0.053885
C	2.525116	-1.272218	-1.016885
C	2.118118	0.295331	0.735155
C	4.485278	-0.203215	0.114800
C	5.007953	1.059436	0.402450
C	5.371205	-1.274733	-0.012904
C	6.373487	1.245246	0.556354
C	6.737231	-1.088622	0.139563
C	7.244667	0.172122	0.424158
H	-3.001634	-2.211989	0.234931
H	-1.772763	-0.346167	1.203285
H	-5.312425	0.712376	-0.402903
H	-6.026048	0.639632	1.200892
H	-4.439378	1.347327	0.995967
H	-6.040682	-1.785906	-0.351494
H	-6.393402	-1.779981	1.361959
H	-5.203895	-2.910531	0.726771
H	-3.324570	-0.213279	2.644694
H	-3.621894	-1.951486	2.567293
H	-4.914124	-0.845255	3.016762
H	-4.262350	-1.842145	-1.600227
H	-2.516664	0.941580	-2.365219
H	0.789573	-2.119709	-1.942557
H	0.091949	0.702513	1.224746
H	-2.178952	4.073781	0.316001
H	3.201434	-1.817945	-1.662518
H	2.469958	0.969769	1.505295
H	4.344201	1.911001	0.486293
H	4.990624	-2.268374	-0.214560
H	6.757550	2.233869	0.771184
H	7.406381	-1.933494	0.042534
H	8.310363	0.317313	0.541358

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	1.407737
O1	H37	0.962365
O2	C8	1.403503
O2	C12	1.362166
N3	C8	1.450214
N3	N4	1.338999
N3	C13	1.337669
N4	C16	1.306536
N5	C16	1.348660
N5	C13	1.310546
C6	C7	1.546171
C6	C10	1.534058
C6	C11	1.530354
C6	C9	1.529722
C7	C8	1.528353
C7	H26	1.100340
C8	H27	1.091421
C9	H29	1.091777
C9	H28	1.090790
C9	H30	1.089441
C10	H33	1.092883
C10	H31	1.092193
C10	H32	1.090946
C11	H35	1.092490
C11	H34	1.091091
C11	H36	1.090778
C12	C14	1.392643
C12	C15	1.389289
C13	H38	1.076321
C14	C18	1.381345
C14	H39	1.082501
C15	C19	1.387808
C15	H40	1.080491
C16	H41	1.078388
C17	C20	1.475373
C17	C18	1.397215
C17	C19	1.391562
C18	H42	1.082620
C19	H43	1.082485
C20	C21	1.396502
C20	C22	1.396183
C21	C23	1.386685
C21	H44	1.082940
C22	C24	1.387051
C22	H45	1.082973
C23	C25	1.388534
C23	H46	1.082142
C24	C25	1.388510
C24	H47	1.082121
C25	H48	1.081908

Solvation input


CPCM Dielectric	-0.03397950Eh
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	-1090.77455976	Eh
Nuclear Repulsion	2135.87033408	Eh
Electronic Energy	-3226.64489384	Eh
One Electron Energy	-5725.01484952	Eh
Two Electron Energy	2498.36995568	Eh
Potential Energy	-2176.78870928	Eh
Kinetic Energy	1086.01414953	Eh
Virial Ratio	2.00438338
Dispersion correction	-0.024286739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.59605	18.91879	-0.67726
y	-7.47009	5.62068	-1.84941
z	9.38888	-8.53282	0.85606
μ [Debye]			5.45855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77455976	Eh
Final Single Point Energy	-1090.7988465
CPCM Dielectric	-0.0339795	Eh
Nuclear Repulsion	2135.87033408	Eh
Dispersion correction	-0.024286739	Eh

Report data

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