bitertanol_RS_CONF90_water

Title:	bitertanol_RS_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438619
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_CONF90_water
O	3.445538	2.091890	1.170803
O	1.209933	0.742047	1.163191
N	1.957125	-0.962873	-0.214790
N	2.362239	-1.919545	0.626642
N	1.286086	-2.815936	-1.127951
C	4.529590	0.953185	-0.618599
C	3.505100	0.838995	0.532304
C	2.081080	0.439533	0.095109
C	4.191290	2.106516	-1.566231
C	5.903528	1.210245	0.009480
C	4.619180	-0.342342	-1.429640
C	-0.125496	0.572493	0.884224
C	1.305187	-1.512765	-1.242730
C	-0.807384	-0.482326	1.470403
C	-0.786457	1.449477	0.035885
C	1.944675	-3.006020	0.033562
C	-2.846152	0.217012	0.364450
C	-2.159527	-0.649069	1.215785
C	-2.135533	1.267467	-0.218949
C	-4.284371	0.029591	0.087271
C	-4.827853	-1.250543	-0.036197
C	-5.132754	1.128392	-0.061403
C	-6.177816	-1.426246	-0.301326
C	-6.482593	0.952683	-0.327041
C	-7.011126	-0.325453	-0.448536
H	3.863868	0.068103	1.228005
H	1.782230	0.978976	-0.809977
H	3.216421	1.987024	-2.043527
H	4.201456	3.073986	-1.064909
H	4.928754	2.151166	-2.369934
H	5.939518	2.149674	0.560158
H	6.668713	1.256979	-0.767392
H	6.184076	0.407712	0.695547
H	3.746959	-0.508806	-2.062377
H	4.754412	-1.221070	-0.796475
H	5.479478	-0.290171	-2.099224
H	2.946453	1.999100	1.988359
H	0.878800	-0.932604	-2.046426
H	-0.289856	-1.162697	2.134207
H	-0.256995	2.274450	-0.424354
H	2.121749	-3.982322	0.456341
H	-2.684221	-1.462668	1.700028
H	-2.633912	1.949250	-0.896052
H	-4.189002	-2.120092	0.054486
H	-4.741557	2.131894	0.049754
H	-6.577310	-2.427012	-0.400273
H	-7.123851	1.817854	-0.432758
H	-8.064022	-0.462574	-0.656419

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	1.407471
O1	H37	0.962338
O2	C12	1.374752
O2	C8	1.411103
N3	C13	1.335689
N3	N4	1.336917
N3	C8	1.441577
N4	C16	1.306343
N5	C13	1.308355
N5	C16	1.348697
C6	C7	1.545056
C6	C10	1.532406
C6	C9	1.530564
C6	C11	1.531079
C7	H26	1.098630
C7	C8	1.542252
C8	H27	1.095213
C9	H29	1.089690
C9	H30	1.091689
C9	H28	1.091998
C10	H32	1.091431
C10	H31	1.089527
C10	H33	1.092453
C11	H36	1.091411
C11	H35	1.091489
C11	H34	1.090337
C12	C15	1.387678
C12	C14	1.386081
C13	H38	1.079037
C14	C18	1.385974
C14	H39	1.082301
C15	H40	1.082927
C15	C19	1.384946
C16	H41	1.078547
C17	C20	1.476627
C17	C19	1.395990
C17	C18	1.395106
C18	H42	1.082469
C19	H43	1.082441
C20	C22	1.396145
C20	C21	1.396195
C21	H44	1.082806
C21	C23	1.386926
C22	H45	1.082778
C22	C24	1.386904
C23	H46	1.082090
C23	C25	1.388460
C24	H47	1.082085
C24	C25	1.388431
C25	H48	1.081946

Solvation input


CPCM Dielectric	-0.03405776Eh
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	-1090.77360345	Eh
Nuclear Repulsion	2156.17463455	Eh
Electronic Energy	-3246.94823800	Eh
One Electron Energy	-5765.22770202	Eh
Two Electron Energy	2518.27946401	Eh
Potential Energy	-2176.80318234	Eh
Kinetic Energy	1086.02957889	Eh
Virial Ratio	2.00436823
Dispersion correction	-0.025035399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21230	-19.71793	-0.50564
y	7.25475	-6.59874	0.65602
z	-7.53944	6.95984	-0.57960
μ [Debye]			2.56956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77360345	Eh
Final Single Point Energy	-1090.79863885
CPCM Dielectric	-0.03405776	Eh
Nuclear Repulsion	2156.17463455	Eh
Dispersion correction	-0.025035399	Eh

Report data

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