bitertanol_RR_CONF61_water

Title:	bitertanol_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438681
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_RR_CONF61_water
O	-3.580351	-1.449634	-1.290304
O	-1.025028	-1.119946	-0.399017
N	-2.115479	0.940820	-0.268407
N	-2.474221	1.169233	-1.538584
N	-2.169031	3.103973	-0.451512
C	-4.565308	-0.695957	0.844460
C	-3.324300	-1.212929	0.073163
C	-2.030990	-0.402715	0.262446
C	-5.186819	0.571407	0.252120
C	-5.615654	-1.810797	0.786005
C	-4.203277	-0.448919	2.310270
C	0.289297	-0.811436	-0.216495
C	-1.942005	2.105087	0.363579
C	0.780102	0.066526	0.741240
C	1.175721	-1.467554	-1.066622
C	-2.493387	2.475105	-1.598734
C	3.051359	-0.367385	-0.001989
C	2.148836	0.281645	0.834993
C	2.535031	-1.251465	-0.952700
C	4.504492	-0.138291	0.112830
C	5.404316	-1.198314	-0.016410
C	5.012501	1.139929	0.352819
C	6.770850	-0.986983	0.091531
C	6.379462	1.351573	0.458837
C	7.264422	0.289239	0.328902
H	-3.087435	-2.190484	0.509755
H	-1.820712	-0.305505	1.329866
H	-6.123054	0.789848	0.769477
H	-4.562543	1.457583	0.366815
H	-5.431552	0.459732	-0.805608
H	-6.503713	-1.526671	1.353077
H	-5.237990	-2.742330	1.213277
H	-5.933613	-2.017999	-0.236563
H	-3.682808	-1.301652	2.753069
H	-5.107765	-0.281783	2.897894
H	-3.575758	0.434353	2.448160
H	-3.584242	-0.603276	-1.760279
H	-1.663114	2.183049	1.403034
H	0.138405	0.576914	1.445048
H	0.791654	-2.146434	-1.817575
H	-2.748894	2.996793	-2.507387
H	2.510102	0.957331	1.599851
H	3.202950	-1.765366	-1.632563
H	5.033117	-2.202235	-0.182279
H	4.336194	1.981856	0.436504
H	7.451036	-1.823403	-0.003413
H	6.754144	2.351355	0.635766
H	8.330516	0.454490	0.411802

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	1.407350
O1	H37	0.968098
O2	C12	1.362330
O2	C8	1.401397
N3	C13	1.336045
N3	N4	1.339484
N3	C8	1.447076
N4	C16	1.307397
N5	C16	1.347887
N5	C13	1.309079
C6	C10	1.532812
C6	C11	1.529932
C6	C7	1.549923
C6	C9	1.530802
C7	C8	1.537831
C7	H26	1.096509
C8	H27	1.092269
C9	H29	1.090038
C9	H28	1.091747
C9	H30	1.091400
C10	H31	1.091305
C10	H32	1.092220
C10	H33	1.090723
C11	H35	1.091483
C11	H34	1.092755
C11	H36	1.092229
C12	C15	1.392463
C12	C14	1.388871
C13	H38	1.079039
C14	C18	1.388704
C14	H39	1.080563
C15	C19	1.381085
C15	H40	1.082735
C16	H41	1.078468
C17	C20	1.475555
C17	C19	1.397155
C17	C18	1.391520
C18	H42	1.082623
C19	H43	1.082785
C20	C22	1.396250
C20	C21	1.396437
C21	C23	1.386985
C21	H44	1.083124
C22	C24	1.387305
C22	H45	1.083160
C23	H46	1.082250
C23	C25	1.388777
C24	H47	1.082245
C24	C25	1.388737
C25	H48	1.082006

Solvation input


CPCM Dielectric	-0.03870714Eh
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	-1090.77612632	Eh
Nuclear Repulsion	2139.50291365	Eh
Electronic Energy	-3230.27903997	Eh
One Electron Energy	-5731.64875287	Eh
Two Electron Energy	2501.36971290	Eh
Potential Energy	-2176.77374663	Eh
Kinetic Energy	1085.99762031	Eh
Virial Ratio	2.00440011
Dispersion correction	-0.024621912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51878	19.62914	0.11036
y	-3.84608	4.00743	0.16135
z	9.95781	-8.13687	1.82094
μ [Debye]			4.65506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77612632	Eh
Final Single Point Energy	-1090.80074823
CPCM Dielectric	-0.03870714	Eh
Nuclear Repulsion	2139.50291365	Eh
Dispersion correction	-0.024621912	Eh

Report data

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