meptyldinocap_CONF209_water

Title:	meptyldinocap_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237847
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF209_water
O	-0.443640	0.613500	0.877320
O	0.330018	3.171212	1.052117
O	1.720611	3.693220	-0.483079
O	5.585190	0.805526	-0.675122
O	5.321746	-1.294472	-0.400586
O	-0.994824	1.410896	-1.143465
N	1.206087	2.900008	0.266310
N	4.908085	-0.160052	-0.414281
C	0.441242	-2.031523	0.718372
C	-0.138755	-2.481075	-0.638850
C	-1.479486	-3.202208	-0.524949
C	-2.637195	-2.242709	-0.275451
C	1.359150	-0.853551	0.496625
C	-3.986436	-2.936502	-0.145032
C	1.122872	-3.186666	1.442528
C	-5.160116	-1.969535	-0.008606
C	0.857906	0.449176	0.525599
C	2.700797	-1.031060	0.194228
C	1.690319	1.529374	0.224908
C	3.504878	0.056685	-0.098490
C	3.018360	1.346758	-0.102170
C	-5.451912	-1.185551	-1.280205
C	-1.328275	1.142032	-0.019336
C	-2.638837	1.300765	0.595839
C	-3.653015	1.837979	-0.087363
C	-5.009571	2.055161	0.464339
H	-0.379839	-1.699862	1.356250
H	0.600389	-3.120653	-1.130592
H	-0.269171	-1.618992	-1.300442
H	-1.441715	-3.959515	0.265004
H	-1.666280	-3.747339	-1.454364
H	-2.665611	-1.516166	-1.094099
H	-2.458042	-1.663486	0.636396
H	-4.154000	-3.582098	-1.014481
H	-3.959653	-3.600558	0.724185
H	0.397149	-3.972188	1.652230
H	1.919119	-3.640735	0.850893
H	1.544798	-2.869540	2.396543
H	-6.054231	-2.531472	0.273473
H	-4.966354	-1.274591	0.815426
H	3.115017	-2.028614	0.177369
H	3.651459	2.191982	-0.328415
H	-5.641410	-1.857841	-2.119750
H	-6.333796	-0.554073	-1.164102
H	-4.622264	-0.535664	-1.562802
H	-2.759921	0.977336	1.622057
H	-3.493098	2.154341	-1.113335
H	-5.246504	3.121513	0.460114
H	-5.758426	1.577760	-0.170079
H	-5.115139	1.678912	1.480068

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	C23	1.365986
O1	C17	1.358209
O2	N7	1.207701
O3	N7	1.206443
O4	N8	1.207829
O5	N8	1.207564
O6	C23	1.202973
N7	C19	1.454246
N8	C20	1.454541
C9	C10	1.542902
C9	C15	1.524263
C9	C13	1.509750
C9	H27	1.091358
C10	C11	1.526619
C10	H29	1.094486
C10	H28	1.094168
C11	C12	1.524197
C11	H30	1.094973
C11	H31	1.093559
C12	C14	1.522764
C12	H33	1.095016
C12	H32	1.094923
C13	C17	1.396131
C13	C18	1.386712
C14	C16	1.526814
C14	H34	1.095816
C14	H35	1.094178
C15	H37	1.090972
C15	H38	1.090291
C15	H36	1.089814
C16	C22	1.522084
C16	H40	1.095226
C16	H39	1.093061
C17	C19	1.396479
C18	C20	1.383987
C18	H41	1.080267
C19	C21	1.379863
C20	C21	1.378768
C21	H42	1.080002
C22	H43	1.092117
C22	H45	1.091114
C22	H44	1.090855
C23	C24	1.456437
C24	C25	1.335635
C24	H46	1.082770
C25	C26	1.480469
C25	H47	1.085485
C26	H48	1.092365
C26	H49	1.091413
C26	H50	1.088308

Solvation input


CPCM Dielectric	-0.03283510Eh
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	-1261.16147156	Eh
Nuclear Repulsion	2472.75431154	Eh
Electronic Energy	-3733.91578310	Eh
One Electron Energy	-6632.41794866	Eh
Two Electron Energy	2898.50216556	Eh
Potential Energy	-2517.17108354	Eh
Kinetic Energy	1256.00961199	Eh
Virial Ratio	2.00410177
Dispersion correction	-0.028234996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.85673	49.88825	-2.96848
y	-30.16576	28.16397	-2.00180
z	0.00453	1.26966	1.27419
μ [Debye]			9.65972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16147156	Eh
CPCM Dielectric	-0.0328351	Eh
Nuclear Repulsion	2472.75431154	Eh
Dispersion correction	-0.028234996	Eh

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