bitertanol_RS_CONF82_water

Title:	bitertanol_RS_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438622
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF82_water
O	3.917319	0.355624	1.423524
O	1.304126	0.357341	0.632905
N	2.273706	-1.662692	-0.021416
N	2.633482	-2.191105	1.155134
N	2.243217	-3.810027	-0.344011
C	3.814120	1.827565	-0.473887
C	3.616330	0.389440	0.051043
C	2.233588	-0.223927	-0.226908
C	5.290852	2.186478	-0.269903
C	3.514747	1.872165	-1.973474
C	2.953564	2.868135	0.245166
C	-0.029922	0.292633	0.377204
C	2.051126	-2.640770	-0.901341
C	-0.612744	-0.398395	-0.677280
C	-0.837857	0.995444	1.267619
C	2.595927	-3.475062	0.911289
C	-2.818511	0.304822	0.057987
C	-1.993863	-0.387636	-0.822967
C	-2.209190	1.001218	1.104894
C	-4.285382	0.303764	-0.103011
C	-5.029119	1.463163	0.125065
C	-4.963098	-0.856555	-0.481931
C	-6.408473	1.462134	-0.020086
C	-6.342700	-0.857722	-0.626374
C	-7.071591	0.301361	-0.395574
H	4.316738	-0.239260	-0.521073
H	1.975300	-0.085565	-1.280209
H	5.561375	2.240826	0.784445
H	5.951021	1.459587	-0.748747
H	5.503890	3.161785	-0.710775
H	4.066947	1.107011	-2.524177
H	3.805753	2.840579	-2.383122
H	2.453678	1.746608	-2.197395
H	1.891804	2.765530	0.023340
H	3.250530	3.868272	-0.077273
H	3.076845	2.828281	1.327503
H	3.817606	-0.553312	1.738738
H	1.767501	-2.459752	-1.926315
H	-0.032622	-0.943884	-1.407013
H	-0.385035	1.532251	2.091354
H	2.834914	-4.201518	1.671447
H	-2.423880	-0.923701	-1.659420
H	-2.814731	1.542945	1.820298
H	-4.525400	2.381648	0.399916
H	-4.411554	-1.774251	-0.644887
H	-6.965167	2.373597	0.154212
H	-6.849920	-1.770179	-0.911441
H	-8.147825	0.299964	-0.506672

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	1.405504
O1	H37	0.967196
O2	C12	1.359873
O2	C8	1.393216
N3	C8	1.453919
N3	C13	1.334334
N3	N4	1.339003
N4	C16	1.307446
N5	C13	1.309457
N5	C16	1.346248
C6	C9	1.533351
C6	C11	1.529830
C6	C10	1.529828
C6	C7	1.543657
C7	H26	1.101432
C7	C8	1.538002
C8	H27	1.093298
C9	H28	1.089856
C9	H30	1.091319
C9	H29	1.092467
C10	H31	1.092547
C10	H32	1.091019
C10	H33	1.091683
C11	H35	1.091984
C11	H36	1.090064
C11	H34	1.089527
C12	C14	1.388934
C12	C15	1.392674
C13	H38	1.078787
C14	H39	1.080097
C14	C18	1.388823
C15	H40	1.082473
C15	C19	1.380966
C16	H41	1.078283
C17	C20	1.475680
C17	C19	1.397231
C17	C18	1.391266
C18	H42	1.082559
C19	H43	1.082567
C20	C21	1.396198
C20	C22	1.396145
C21	H44	1.083001
C21	C23	1.386971
C22	H45	1.083015
C22	C24	1.387143
C23	H46	1.082152
C23	C25	1.388564
C24	C25	1.388533
C24	H47	1.082180
C25	H48	1.081954

Solvation input


CPCM Dielectric	-0.03759138Eh
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	-1090.77555995	Eh
Nuclear Repulsion	2136.83842082	Eh
Electronic Energy	-3227.61398077	Eh
One Electron Energy	-5726.36640079	Eh
Two Electron Energy	2498.75242002	Eh
Potential Energy	-2176.79870011	Eh
Kinetic Energy	1086.02314016	Eh
Virial Ratio	2.00437598
Dispersion correction	-0.023847581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05339	-13.36244	-0.30905
y	16.19204	-15.78682	0.40522
z	-7.14305	5.42220	-1.72085
μ [Debye]			4.56184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77555995	Eh
Final Single Point Energy	-1090.79940753
CPCM Dielectric	-0.03759138	Eh
Nuclear Repulsion	2136.83842082	Eh
Dispersion correction	-0.023847581	Eh

Report data

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