cinmethylin_CONF93_gas

Title:	cinmethylin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF93_gas
O	2.219042	0.160635	-0.847492
O	-0.065128	-1.702067	-0.604959
C	1.788690	1.029728	0.189636
C	2.205000	-1.061482	-0.130445
C	0.752721	-1.131068	0.383398
C	0.472505	0.364868	0.648035
C	2.826905	0.759213	1.299622
C	3.097291	-0.741403	1.088248
C	1.689415	2.470399	-0.307157
C	2.669274	-2.214740	-0.981858
C	3.002032	2.959303	-0.920541
C	0.557996	2.678002	-1.314766
C	-1.287835	-2.217834	-0.148213
C	-2.279149	-1.174419	0.301194
C	-2.821435	-0.256266	-0.609502
C	-2.641767	-1.106139	1.639381
C	-3.709598	0.702131	-0.135942
C	-2.445897	-0.280665	-2.062864
C	-3.531832	-0.146276	2.099466
C	-4.064855	0.764008	1.204524
H	0.692803	-1.732048	1.302283
H	-0.371198	0.692695	0.046450
H	0.225413	0.580296	1.688217
H	2.438526	0.997007	2.290475
H	3.735258	1.344412	1.159806
H	4.144281	-0.926434	0.843687
H	2.858331	-1.356398	1.957473
H	1.475959	3.085289	0.575258
H	2.044753	-2.341601	-1.863268
H	3.698320	-2.057328	-1.305960
H	2.637865	-3.142669	-0.409870
H	3.254390	2.389414	-1.814249
H	2.914463	4.007371	-1.209246
H	3.843351	2.887745	-0.232535
H	-0.429600	2.529072	-0.879835
H	0.659816	1.999079	-2.162012
H	0.582269	3.696648	-1.703816
H	-1.123511	-2.930944	0.673315
H	-1.697169	-2.791760	-0.984020
H	-2.215803	-1.818306	2.337126
H	-4.134850	1.415931	-0.831444
H	-2.617016	-1.261620	-2.509210
H	-3.031310	0.441463	-2.629703
H	-1.390932	-0.050790	-2.210029
H	-3.801921	-0.110182	3.146544
H	-4.759012	1.521701	1.543890

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	C4	1.417012
O1	C3	1.419915
O2	C13	1.403440
O2	C5	1.404196
C3	C7	1.543741
C3	C9	1.527152
C3	C6	1.544186
C4	C5	1.542074
C4	C8	1.543971
C4	C10	1.506804
C5	H21	1.099598
C5	C6	1.544791
C6	H22	1.086835
C6	H23	1.090616
C7	H24	1.090493
C7	H25	1.089546
C7	C8	1.539362
C8	H27	1.091271
C8	H26	1.090979
C9	C11	1.529127
C9	H28	1.096499
C9	C12	1.529210
C10	H31	1.090509
C10	H30	1.090301
C10	H29	1.087660
C11	H34	1.089170
C11	H33	1.090626
C11	H32	1.089574
C12	H37	1.090683
C12	H35	1.089353
C12	H36	1.090472
C13	C14	1.507775
C13	H38	1.100198
C13	H39	1.093398
C14	C16	1.388128
C14	C15	1.402300
C15	C18	1.501295
C15	C17	1.389826
C16	C19	1.387527
C16	H40	1.084193
C17	C20	1.388123
C17	H41	1.083546
C18	H42	1.091228
C18	H44	1.089702
C18	H43	1.088799
C19	H45	1.081953
C19	C20	1.383348
C20	H46	1.082184

Total SCF energy

	Value	Units
Total Energy	-852.10003602	Eh
Nuclear Repulsion	1703.95234894	Eh
Electronic Energy	-2556.05238497	Eh
One Electron Energy	-4541.79148748	Eh
Two Electron Energy	1985.73910251	Eh
Potential Energy	-1700.20078410	Eh
Kinetic Energy	848.10074807	Eh
Virial Ratio	2.00471558
Dispersion correction	-0.025491364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11571	-9.34936	-0.23365
y	6.67530	-6.71317	-0.03787
z	-3.04889	3.75299	0.70410
μ [Debye]			1.88809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10003602	Eh
Final Single Point Energy	-852.12552739
Nuclear Repulsion	1703.95234894	Eh
Dispersion correction	-0.025491364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License