meptyl-dinocap_CONF606_gas

Title:	meptyl-dinocap_CONF606_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422062
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF606_gas
O	-0.284365	1.129261	1.264987
O	0.938988	3.511098	1.435730
O	2.245049	3.889043	-0.218630
O	5.436868	0.407469	-1.092109
O	4.833166	-1.636857	-0.888510
O	-0.922214	2.141214	-0.634272
N	1.659175	3.157302	0.535698
N	4.645567	-0.449776	-0.791281
C	0.129881	-1.616877	0.943641
C	-0.714738	-1.896468	-0.310426
C	-1.935266	-2.771020	-0.052703
C	-2.791629	-2.967443	-1.297694
C	1.184099	-0.585934	0.608677
C	-4.007958	-3.850356	-1.050806
C	0.728352	-2.893240	1.530230
C	-4.865619	-4.059304	-2.292466
C	0.916337	0.778724	0.743858
C	2.420721	-0.967229	0.110835
C	1.876604	1.721090	0.368154
C	3.353199	-0.016608	-0.262971
C	3.095619	1.333340	-0.151325
C	-6.075020	-4.946134	-2.034443
C	-1.146306	1.875554	0.509152
C	-2.322752	2.240116	1.300960
C	-3.294391	2.976256	0.763382
C	-4.514638	3.423529	1.481554
H	-0.529880	-1.191152	1.703219
H	-0.076919	-2.364872	-1.068475
H	-1.043150	-0.948035	-0.746258
H	-2.543394	-2.319734	0.739244
H	-1.627174	-3.751582	0.321987
H	-2.179817	-3.406098	-2.093144
H	-3.118513	-1.992186	-1.673427
H	-3.679260	-4.823997	-0.671105
H	-4.621280	-3.410950	-0.256472
H	-0.057399	-3.529401	1.934375
H	1.262144	-3.483961	0.783494
H	1.418960	-2.674375	2.344920
H	-5.197517	-3.088081	-2.671471
H	-4.253093	-4.497624	-3.085987
H	2.658588	-2.015518	0.002805
H	3.824925	2.071003	-0.452048
H	-6.724210	-4.518340	-1.268675
H	-6.673980	-5.079662	-2.935378
H	-5.773652	-5.937015	-1.690776
H	-2.363372	1.913020	2.332490
H	-3.193957	3.286850	-0.271923
H	-4.548072	3.065124	2.508781
H	-4.567201	4.513975	1.496060
H	-5.412364	3.078693	0.964851

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	C17	1.355041
O1	C23	1.367912
O2	N7	1.205777
O3	N7	1.203206
O4	N8	1.204792
O5	N8	1.205740
O6	C23	1.195078
N7	C19	1.462208
N8	C20	1.461835
C9	C15	1.526878
C9	H27	1.092467
C9	C10	1.537607
C9	C13	1.512091
C10	H29	1.094225
C10	H28	1.095835
C10	C11	1.523467
C11	C12	1.523792
C11	H30	1.095746
C11	H31	1.093990
C12	H33	1.095059
C12	C14	1.523137
C12	H32	1.095204
C13	C18	1.386530
C13	C17	1.397234
C14	H34	1.095533
C14	H35	1.095540
C14	C16	1.523470
C15	H37	1.091558
C15	H38	1.090211
C15	H36	1.088779
C16	H40	1.094070
C16	C22	1.521740
C16	H39	1.094109
C17	C19	1.396897
C18	H41	1.080352
C18	C20	1.383086
C19	C21	1.380654
C20	C21	1.378830
C21	H42	1.080032
C22	H45	1.091226
C22	H44	1.090076
C22	H43	1.091263
C23	C24	1.464203
C24	H46	1.082911
C24	C25	1.332282
C25	H47	1.085547
C25	C26	1.484866
C26	H50	1.091699
C26	H49	1.091808
C26	H48	1.088470

Total SCF energy

	Value	Units
Total Energy	-1261.15963037	Eh
Nuclear Repulsion	2371.35791847	Eh
Electronic Energy	-3632.51754884	Eh
One Electron Energy	-6429.82776631	Eh
Two Electron Energy	2797.31021747	Eh
Potential Energy	-2517.19526206	Eh
Kinetic Energy	1256.03563169	Eh
Virial Ratio	2.00407950
Dispersion correction	-0.023037284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.71393	53.21968	-2.49425
y	-38.45432	37.45583	-0.99849
z	-3.61200	4.65144	1.03944
μ [Debye]			7.32228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15963037	Eh
Final Single Point Energy	-1261.18266765
Nuclear Repulsion	2371.35791847	Eh
Dispersion correction	-0.023037284	Eh

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