dodemorph_trans_CONF10_water

Title:	dodemorph_trans_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438033
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_trans_CONF10_water
O	4.315643	0.015906	-0.512913
N	1.705286	-0.075427	0.582503
C	0.336452	0.289174	0.966505
C	-0.558298	-0.943058	1.163024
C	-0.313662	1.360870	0.075620
C	2.703640	0.842081	1.098380
C	1.933743	-0.235149	-0.842381
C	4.101041	0.288586	0.864484
C	3.319933	-0.810898	-1.101743
C	-0.910357	-1.786114	-0.064340
C	-1.492738	2.072138	0.741936
C	-2.158779	-2.647817	0.144222
C	-2.410015	2.801709	-0.241241
C	-3.463312	-1.852083	0.205801
C	-3.258136	1.866682	-1.105107
C	-3.879773	-1.244805	-1.133732
C	-4.362938	1.147997	-0.329718
C	-4.898351	-0.109515	-1.016288
C	5.172417	1.257433	1.315330
C	3.455791	-2.268100	-0.685117
H	0.432465	0.728267	1.966147
H	-1.481209	-0.592069	1.630761
H	-0.089678	-1.588353	1.910930
H	-0.630725	0.913169	-0.869897
H	0.434161	2.114348	-0.191001
H	2.562653	0.965719	2.174606
H	2.630171	1.846929	0.644888
H	1.854817	0.723146	-1.380859
H	1.194620	-0.903488	-1.281666
H	4.198553	-0.637524	1.447497
H	3.501709	-0.751145	-2.178639
H	-0.070436	-2.439272	-0.314759
H	-1.059532	-1.150299	-0.940946
H	-1.102645	2.787640	1.471320
H	-2.086437	1.361676	1.323183
H	-2.042407	-3.225112	1.066948
H	-2.226109	-3.383002	-0.663853
H	-1.803326	3.442986	-0.888240
H	-3.071995	3.474853	0.312792
H	-3.368723	-1.068470	0.962161
H	-4.266873	-2.502359	0.563685
H	-2.600560	1.140097	-1.589832
H	-3.711742	2.437294	-1.920577
H	-4.295851	-2.035159	-1.765307
H	-2.999479	-0.881162	-1.669943
H	-5.190105	1.845085	-0.167527
H	-4.007936	0.885006	0.670056
H	-5.256658	0.153067	-2.016707
H	-5.774779	-0.468885	-0.467667
H	6.169959	0.847120	1.153529
H	5.102003	2.208177	0.783915
H	5.069469	1.459432	2.381522
H	3.254107	-2.431041	0.372161
H	2.750445	-2.878050	-1.251481
H	4.457597	-2.641655	-0.900589

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	C8	1.420433
O1	C9	1.421887
N2	C7	1.451895
N2	C3	1.467685
N2	C6	1.450745
C3	H21	1.096041
C3	C5	1.537809
C3	C4	1.535446
C4	H23	1.093331
C4	C10	1.530069
C4	H22	1.092582
C5	H24	1.093146
C5	H25	1.094557
C5	C11	1.529738
C6	H26	1.092440
C6	H27	1.104886
C6	C8	1.521116
C7	C9	1.523246
C7	H29	1.089014
C7	H28	1.102051
C8	C19	1.513200
C8	H30	1.098678
C9	C20	1.521668
C9	H31	1.093763
C10	C12	1.531205
C10	H33	1.093139
C10	H32	1.093066
C11	C13	1.529807
C11	H35	1.093198
C11	H34	1.093671
C12	H36	1.094639
C12	C14	1.529311
C12	H37	1.094539
C13	H39	1.094666
C13	C15	1.529657
C13	H38	1.094493
C14	H40	1.093196
C14	H41	1.093915
C14	C16	1.528586
C15	H42	1.093293
C15	C17	1.529158
C15	H43	1.093777
C16	C18	1.529764
C16	H45	1.093012
C16	H44	1.093923
C17	C18	1.529504
C17	H46	1.093820
C17	H47	1.093041
C18	H48	1.094610
C18	H49	1.094650
C19	H52	1.090031
C19	H50	1.090700
C19	H51	1.091455
C20	H53	1.088606
C20	H55	1.090682
C20	H54	1.091018

Solvation input


CPCM Dielectric	-0.01551402Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-837.06345763	Eh
Nuclear Repulsion	1754.98705599	Eh
Electronic Energy	-2592.05051361	Eh
One Electron Energy	-4620.12138545	Eh
Two Electron Energy	2028.07087184	Eh
Potential Energy	-1669.87707775	Eh
Kinetic Energy	832.81362012	Eh
Virial Ratio	2.00510299
Dispersion correction	-0.030182026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50139	11.63067	-0.87072
y	-0.14682	0.27160	0.12478
z	0.23212	0.03662	0.26874
μ [Debye]			2.33783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06345763	Eh
Final Single Point Energy	-837.09363965
CPCM Dielectric	-0.01551402	Eh
Nuclear Repulsion	1754.98705599	Eh
Dispersion correction	-0.030182026	Eh

Report data

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