bitertanol_RR_CONF35_water

Title:	bitertanol_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210554
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_CONF35_water
O	-4.534377	0.554055	0.010527
O	-1.278230	-0.546894	-0.703394
N	-2.186289	1.564388	-0.361749
N	-2.078807	2.555188	0.527260
N	-2.364670	3.376263	-1.540511
C	-3.878522	-1.726090	0.623746
C	-3.588607	-0.462733	-0.225240
C	-2.212624	0.173900	0.043785
C	-3.943489	-1.399608	2.115845
C	-5.236213	-2.281296	0.176009
C	-2.826356	-2.811985	0.389243
C	0.050609	-0.447688	-0.424162
C	-2.368503	2.067181	-1.583366
C	0.598522	0.358306	0.565263
C	0.886029	-1.232091	-1.214507
C	-2.186669	3.616986	-0.226564
C	2.829865	-0.396299	-0.035207
C	1.974730	0.372959	0.748523
C	2.253202	-1.202517	-1.020053
C	4.292659	-0.345833	0.154036
C	5.156448	-0.440951	-0.939163
C	4.849304	-0.188369	1.425126
C	6.531176	-0.377599	-0.767882
C	6.224026	-0.121584	1.596222
C	7.071745	-0.215157	0.500502
H	-3.602026	-0.760303	-1.285027
H	-1.981469	0.172603	1.112641
H	-4.221249	-2.291411	2.679930
H	-2.982812	-1.066272	2.513429
H	-4.682668	-0.629512	2.337896
H	-6.067196	-1.610355	0.404491
H	-5.448772	-3.219420	0.690629
H	-5.253320	-2.486316	-0.896918
H	-3.145824	-3.736597	0.873501
H	-1.852017	-2.558684	0.808008
H	-2.690863	-3.031051	-0.671260
H	-5.392108	0.243221	-0.294864
H	-2.490903	1.460240	-2.466670
H	-0.006108	1.000215	1.190232
H	0.459286	-1.868518	-1.978937
H	-2.128450	4.610460	0.187978
H	2.378539	1.028480	1.508983
H	2.877224	-1.834123	-1.638989
H	4.753362	-0.544547	-1.938718
H	4.206126	-0.135496	2.294716
H	7.180707	-0.444553	-1.630832
H	6.633217	-0.001888	2.590793
H	8.143987	-0.159638	0.633704

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	1.408519
O1	H37	0.962073
O2	C8	1.396751
O2	C12	1.361479
N3	C8	1.448657
N3	N4	1.335505
N3	C13	1.333548
N4	C16	1.306637
N5	C16	1.347623
N5	C13	1.309789
C6	C7	1.549483
C6	C10	1.533638
C6	C11	1.530102
C6	C9	1.528781
C7	C8	1.539807
C7	H26	1.100853
C8	H27	1.093566
C9	H29	1.091827
C9	H28	1.091171
C9	H30	1.090294
C10	H33	1.092473
C10	H31	1.092199
C10	H32	1.090913
C11	H34	1.091546
C11	H36	1.091336
C11	H35	1.090349
C12	C15	1.392070
C12	C14	1.388811
C13	H38	1.078696
C14	C18	1.388433
C14	H39	1.080838
C15	C19	1.381249
C15	H40	1.082360
C16	H41	1.078065
C17	C20	1.475848
C17	C19	1.397301
C17	C18	1.391850
C18	H42	1.082159
C19	H43	1.082318
C20	C22	1.396538
C20	C21	1.396518
C21	C23	1.386805
C21	H44	1.082738
C22	C24	1.386937
C22	H45	1.082894
C23	C25	1.388308
C23	H46	1.082153
C24	C25	1.388519
C24	H47	1.082098
C25	H48	1.081909

Solvation input


CPCM Dielectric	-0.03610657Eh
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	-1090.77356864	Eh
Nuclear Repulsion	2135.00719234	Eh
Electronic Energy	-3225.78076098	Eh
One Electron Energy	-5723.04994185	Eh
Two Electron Energy	2497.26918086	Eh
Potential Energy	-2176.80397371	Eh
Kinetic Energy	1086.03040507	Eh
Virial Ratio	2.00436743
Dispersion correction	-0.024021926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27211	13.74356	-0.52855
y	-16.86504	14.76099	-2.10405
z	6.59934	-6.64520	-0.04586
μ [Debye]			5.51547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77356864	Eh
Final Single Point Energy	-1090.79759056
CPCM Dielectric	-0.03610657	Eh
Nuclear Repulsion	2135.00719234	Eh
Dispersion correction	-0.024021926	Eh

Report data

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