meptyl-dinocap_CONF76_gas

Title:	meptyl-dinocap_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422042
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_CONF76_gas
O	-0.316466	0.989468	1.581221
O	0.700905	3.440494	1.097263
O	1.541781	3.569611	-0.868646
O	4.868187	0.212601	-1.787367
O	4.552287	-1.785729	-1.085596
O	-1.356842	1.644683	-0.299004
N	1.228079	2.964811	0.122765
N	4.257385	-0.619316	-1.165899
C	0.398905	-1.745310	1.739265
C	-0.325762	-2.698310	0.780150
C	-1.368691	-2.022493	-0.099120
C	-2.092491	-2.996976	-1.019229
C	1.191891	-0.710227	0.971406
C	-3.152636	-2.322054	-1.879638
C	1.289282	-2.513747	2.715329
C	-3.875455	-3.284581	-2.813251
C	0.800516	0.627889	0.904293
C	2.338077	-1.095215	0.289312
C	1.558613	1.541140	0.164619
C	3.061262	-0.179550	-0.450113
C	2.682196	1.145088	-0.530189
C	-4.934568	-2.598723	-3.663914
C	-1.368280	1.525877	0.890075
C	-2.447869	1.878843	1.814170
C	-3.586596	2.394336	1.352857
C	-4.737706	2.799413	2.198863
H	-0.360973	-1.232290	2.331047
H	-0.808577	-3.477885	1.378079
H	0.409691	-3.215403	0.153181
H	-0.903792	-1.239573	-0.705732
H	-2.103301	-1.516770	0.537568
H	-2.557399	-3.789357	-0.422573
H	-1.362850	-3.496537	-1.665677
H	-3.884285	-1.827244	-1.231378
H	-2.688646	-1.523216	-2.467618
H	0.682911	-3.187270	3.321436
H	2.032856	-3.126233	2.203316
H	1.817806	-1.841583	3.390996
H	-3.145213	-3.775448	-3.463700
H	-4.337623	-4.083222	-2.224887
H	2.663241	-2.125783	0.324435
H	3.248248	1.857009	-1.112638
H	-4.496173	-1.816043	-4.284938
H	-5.435361	-3.303495	-4.327867
H	-5.700272	-2.131434	-3.042412
H	-2.284965	1.719820	2.872936
H	-3.691285	2.538073	0.281996
H	-4.561258	2.617615	3.257449
H	-4.952236	3.861319	2.063295
H	-5.640557	2.262555	1.901133

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	1.355219
O1	C23	1.368112
O2	N7	1.205750
O3	N7	1.202950
O4	N8	1.204735
O5	N8	1.205792
O6	C23	1.195054
N7	C19	1.462137
N8	C20	1.461661
C9	C13	1.513219
C9	C15	1.528387
C9	H27	1.091242
C9	C10	1.534032
C10	H29	1.096069
C10	H28	1.094699
C10	C11	1.522349
C11	H30	1.094108
C11	C12	1.523189
C11	H31	1.095801
C12	C14	1.523066
C12	H33	1.095369
C12	H32	1.095448
C13	C17	1.395791
C13	C18	1.388240
C14	H34	1.095622
C14	C16	1.523338
C14	H35	1.095057
C15	H38	1.089802
C15	H37	1.090962
C15	H36	1.090268
C16	H40	1.094349
C16	H39	1.094206
C16	C22	1.521759
C17	C19	1.398519
C18	H41	1.081220
C18	C20	1.381372
C19	C21	1.379150
C20	C21	1.380134
C21	H42	1.080043
C22	H43	1.091077
C22	H45	1.091296
C22	H44	1.090106
C23	C24	1.464257
C24	H46	1.082964
C24	C25	1.332382
C25	H47	1.085524
C25	C26	1.484880
C26	H48	1.088480
C26	H49	1.091809
C26	H50	1.091787

Total SCF energy

	Value	Units
Total Energy	-1261.16013093	Eh
Nuclear Repulsion	2430.53468608	Eh
Electronic Energy	-3691.69481701	Eh
One Electron Energy	-6548.30592576	Eh
Two Electron Energy	2856.61110875	Eh
Potential Energy	-2517.19638608	Eh
Kinetic Energy	1256.03625515	Eh
Virial Ratio	2.00407940
Dispersion correction	-0.024372038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73168	43.62098	-2.11070
y	-30.16722	29.20553	-0.96168
z	-1.09143	2.73755	1.64611
μ [Debye]			7.22943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16013093	Eh
Final Single Point Energy	-1261.18450296
Nuclear Repulsion	2430.53468608	Eh
Dispersion correction	-0.024372038	Eh

Report data

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