dodemorph_cis_CONF13_gas

Title:	dodemorph_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438144
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_cis_CONF13_gas
O	-4.246243	-0.099801	-0.248001
N	-1.479466	0.251165	0.113180
C	-0.079270	0.039832	0.457775
C	0.198938	-1.148178	1.392736
C	0.548446	1.345437	0.956059
C	-1.991290	-0.660959	-0.884054
C	-2.394517	0.341337	1.229172
C	-3.370244	-0.210702	-1.346121
C	-3.767474	0.783295	0.740750
C	1.658818	-1.606393	1.361225
C	0.853553	2.339164	-0.176217
C	2.090203	-2.252666	0.045996
C	2.296112	2.853677	-0.191836
C	3.597326	-2.472925	-0.074500
C	3.388423	1.781158	-0.187321
C	4.492610	-1.229933	-0.078173
C	3.269359	0.741913	-1.295639
C	4.386747	-0.304494	-1.297219
C	-3.983351	-1.177446	-2.337354
C	-4.784830	0.820111	1.861382
H	0.403813	-0.190127	-0.496653
H	-0.443662	-1.991628	1.117830
H	-0.071070	-0.883937	2.420058
H	1.464311	1.113184	1.501664
H	-0.104306	1.805883	1.701715
H	-2.060872	-1.703599	-0.523365
H	-1.315055	-0.663401	-1.743553
H	-2.028663	1.075565	1.950986
H	-2.504970	-0.615105	1.770112
H	-3.251030	0.775849	-1.822949
H	-3.657905	1.792685	0.311822
H	1.827991	-2.321829	2.171345
H	2.307487	-0.756921	1.589744
H	0.183263	3.198672	-0.118006
H	0.624296	1.873676	-1.138559
H	1.741607	-1.668973	-0.808297
H	1.588953	-3.221066	-0.047435
H	2.455964	3.505444	0.672687
H	2.424996	3.491182	-1.071976
H	3.794439	-3.042125	-0.988511
H	3.919676	-3.118191	0.749395
H	3.404752	1.282878	0.785866
H	4.360159	2.278841	-0.268851
H	5.523855	-1.589644	-0.028126
H	4.353558	-0.659906	0.844203
H	3.278967	1.255683	-2.262723
H	2.297997	0.249339	-1.239707
H	5.337536	0.227192	-1.404259
H	4.294797	-0.920142	-2.198052
H	-4.967093	-0.835133	-2.657227
H	-3.354778	-1.264845	-3.223972
H	-4.095736	-2.170975	-1.901541
H	-4.898669	-0.161694	2.322835
H	-4.476014	1.524760	2.634100
H	-5.760208	1.134887	1.491632

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	C9	1.409506
O1	C8	1.409092
N2	C3	1.457380
N2	C7	1.445990
N2	C6	1.445133
C3	C5	1.531966
C3	H21	1.094159
C3	C4	1.537179
C4	H23	1.094586
C4	H22	1.095407
C4	C10	1.530426
C5	C11	1.537086
C5	H24	1.091071
C5	H25	1.092748
C6	H26	1.105458
C6	C8	1.522416
C6	H27	1.093635
C7	C9	1.522791
C7	H28	1.092683
C7	H29	1.104354
C8	C19	1.514278
C8	H30	1.102207
C9	C20	1.513996
C9	H31	1.102204
C10	H33	1.092975
C10	C12	1.527609
C10	H32	1.093966
C11	C13	1.531647
C11	H35	1.093316
C11	H34	1.091527
C12	C14	1.527892
C12	H36	1.091803
C12	H37	1.094431
C13	H38	1.094419
C13	C15	1.530837
C13	H39	1.094381
C14	H40	1.094650
C14	C16	1.531854
C14	H41	1.095025
C15	H43	1.094809
C15	H42	1.093454
C15	C17	1.524000
C16	C18	1.534183
C16	H44	1.093327
C16	H45	1.093181
C17	C18	1.530858
C17	H46	1.095127
C17	H47	1.090551
C18	H48	1.094599
C18	H49	1.094978
C19	H50	1.089608
C19	H52	1.090717
C19	H51	1.090337
C20	H53	1.090798
C20	H55	1.089569
C20	H54	1.090408

Total SCF energy

	Value	Units
Total Energy	-837.05908399	Eh
Nuclear Repulsion	1757.10170824	Eh
Electronic Energy	-2594.16079223	Eh
One Electron Energy	-4624.16982643	Eh
Two Electron Energy	2030.00903420	Eh
Potential Energy	-1669.89724218	Eh
Kinetic Energy	832.83815819	Eh
Virial Ratio	2.00506812
Dispersion correction	-0.029905021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62882	-11.11135	0.51747
y	-1.17875	1.18085	0.00210
z	0.10305	-0.02753	0.07552
μ [Debye]			1.32926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05908399	Eh
Final Single Point Energy	-837.08898901
Nuclear Repulsion	1757.10170824	Eh
Dispersion correction	-0.029905021	Eh

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