meptyl-dinocap_CONF1229_gas

Title:	meptyl-dinocap_CONF1229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422212
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_CONF1229_gas
O	-0.545755	0.968447	0.771337
O	2.247699	3.811493	0.179203
O	0.611661	3.293283	1.460398
O	5.554022	0.362409	-0.338002
O	4.919803	-1.677357	-0.485799
O	-0.754553	2.205452	-1.090511
N	1.510793	3.019119	0.705596
N	4.715655	-0.502429	-0.308042
C	-0.081244	-1.721884	0.248561
C	-0.661258	-1.785168	-1.175965
C	-1.924455	-2.628848	-1.318424
C	-3.103854	-2.110592	-0.503076
C	1.031153	-0.699008	0.272479
C	-4.416774	-2.836963	-0.784792
C	0.362174	-3.095372	0.743067
C	-4.399380	-4.339198	-0.508673
C	0.741521	0.650887	0.491641
C	2.346389	-1.057914	0.023605
C	1.760196	1.603706	0.437449
C	3.338782	-0.095353	-0.033263
C	3.063774	1.241816	0.159427
C	-4.031802	-4.698696	0.924406
C	-1.231854	1.794221	-0.075037
C	-2.577305	2.040882	0.448386
C	-3.425376	2.825567	-0.215143
C	-4.802676	3.153473	0.232516
H	-0.862102	-1.373619	0.927017
H	0.114088	-2.174188	-1.844049
H	-0.873854	-0.772686	-1.531337
H	-1.710862	-3.669751	-1.059885
H	-2.202997	-2.642064	-2.376719
H	-3.240647	-1.044785	-0.715142
H	-2.878822	-2.168693	0.566076
H	-5.207456	-2.376489	-0.184305
H	-4.698437	-2.671869	-1.829328
H	0.877308	-3.030584	1.701741
H	-0.502643	-3.742969	0.885327
H	1.022826	-3.600921	0.036407
H	-5.388747	-4.743310	-0.737145
H	-3.713779	-4.839348	-1.198120
H	2.601870	-2.094992	-0.138449
H	3.841717	1.988947	0.104112
H	-4.688069	-4.199519	1.639790
H	-4.114988	-5.771832	1.096095
H	-3.007033	-4.412978	1.168729
H	-2.849716	1.579356	1.389349
H	-3.094633	3.269663	-1.148817
H	-5.066067	2.658033	1.165223
H	-4.908319	4.230879	0.373802
H	-5.531817	2.869597	-0.528648

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	1.355047
O1	C23	1.367108
O2	N7	1.203319
O3	N7	1.205542
O4	N8	1.204866
O5	N8	1.205707
O6	C23	1.195037
N7	C19	1.462019
N8	C20	1.461846
C9	C15	1.525656
C9	H27	1.091481
C9	C13	1.511382
C9	C10	1.539382
C10	H29	1.093895
C10	H28	1.094913
C10	C11	1.525699
C11	H31	1.094417
C11	H30	1.093592
C11	C12	1.524586
C12	H32	1.095276
C12	H33	1.094121
C12	C14	1.526675
C13	C18	1.385856
C13	C17	1.397904
C14	H34	1.094440
C14	H35	1.094370
C14	C16	1.527499
C15	H36	1.090237
C15	H37	1.089738
C15	H38	1.091517
C16	H39	1.092865
C16	C22	1.522520
C16	H40	1.093406
C17	C19	1.395887
C18	H41	1.080307
C18	C20	1.383691
C19	C21	1.381150
C20	C21	1.378688
C21	H42	1.080028
C22	H44	1.089962
C22	H45	1.091549
C22	H43	1.091622
C23	C24	1.464599
C24	H46	1.082878
C24	C25	1.332376
C25	C26	1.484883
C25	H47	1.085523
C26	H49	1.091754
C26	H48	1.088475
C26	H50	1.091606

Total SCF energy

	Value	Units
Total Energy	-1261.15670687	Eh
Nuclear Repulsion	2431.49936843	Eh
Electronic Energy	-3692.65607530	Eh
One Electron Energy	-6549.99491527	Eh
Two Electron Energy	2857.33883997	Eh
Potential Energy	-2517.19071840	Eh
Kinetic Energy	1256.03401153	Eh
Virial Ratio	2.00407847
Dispersion correction	-0.025827666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.82906	50.07403	-2.75503
y	-36.09292	34.96721	-1.12571
z	-2.31732	2.67006	0.35274
μ [Debye]			7.61771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15670687	Eh
Final Single Point Energy	-1261.18253454
Nuclear Repulsion	2431.49936843	Eh
Dispersion correction	-0.025827666	Eh

Report data

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