meptyl-dinocap_CONF279_gas

Title:	meptyl-dinocap_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422121
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_CONF279_gas
O	-0.352275	1.138433	1.421813
O	0.982550	3.477570	1.361894
O	2.072752	3.724739	-0.465360
O	5.070491	0.093590	-1.465304
O	4.435034	-1.914996	-1.081612
O	-1.081827	2.118962	-0.463041
N	1.570291	3.054422	0.398069
N	4.293867	-0.718672	-1.031057
C	0.024494	-1.662729	1.311242
C	-0.697272	-2.413770	0.184895
C	-1.554624	-1.521556	-0.704283
C	-2.287638	-2.273775	-1.811411
C	1.011489	-0.658749	0.756174
C	-3.340329	-3.256924	-1.313042
C	0.708240	-2.633975	2.273811
C	-4.131060	-3.908217	-2.440865
C	0.788792	0.717479	0.823317
C	2.175580	-1.107359	0.147487
C	1.728478	1.604780	0.289595
C	3.082041	-0.213240	-0.388450
C	2.872643	1.149803	-0.331876
C	-5.182422	-4.886746	-1.938457
C	-1.255185	1.860079	0.690770
C	-2.410761	2.206507	1.520999
C	-3.441475	2.868319	0.996694
C	-4.659388	3.270625	1.744749
H	-0.732949	-1.123605	1.882634
H	-1.319200	-3.184054	0.649359
H	0.035536	-2.950217	-0.429056
H	-0.931926	-0.747755	-1.161024
H	-2.288896	-0.994393	-0.084684
H	-1.560139	-2.802190	-2.436936
H	-2.768804	-1.542356	-2.467265
H	-2.871310	-4.042044	-0.711434
H	-4.031783	-2.735902	-0.640954
H	1.237271	-2.106765	3.067466
H	-0.034433	-3.280900	2.741260
H	1.424612	-3.282872	1.768067
H	-4.611732	-3.130440	-3.041773
H	-3.441593	-4.424686	-3.115373
H	2.371386	-2.168294	0.078964
H	3.582244	1.845352	-0.755132
H	-5.905402	-4.391474	-1.288142
H	-5.736677	-5.337861	-2.761602
H	-4.728652	-5.696968	-1.365249
H	-2.395774	1.913259	2.563419
H	-3.398685	3.141960	-0.052922
H	-4.784488	4.354629	1.711243
H	-5.551455	2.843355	1.282624
H	-4.628961	2.960590	2.787670

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	1.355520
O1	C23	1.367642
O2	N7	1.205592
O3	N7	1.203038
O4	N8	1.204776
O5	N8	1.205684
O6	C23	1.195137
N7	C19	1.462276
N8	C20	1.461823
C9	C15	1.528845
C9	H27	1.091267
C9	C10	1.534166
C9	C13	1.513352
C10	H29	1.096229
C10	H28	1.093553
C10	C11	1.523724
C11	C12	1.526065
C11	H31	1.095883
C11	H30	1.093221
C12	H33	1.093910
C12	H32	1.095335
C12	C14	1.524176
C13	C17	1.395746
C13	C18	1.388113
C14	H34	1.094680
C14	H35	1.096027
C14	C16	1.523622
C15	H36	1.089822
C15	H38	1.090886
C15	H37	1.090222
C16	H40	1.094105
C16	C22	1.521609
C16	H39	1.094108
C17	C19	1.398275
C18	H41	1.081027
C18	C20	1.381430
C19	C21	1.379255
C20	C21	1.380194
C21	H42	1.080031
C22	H45	1.091299
C22	H44	1.090078
C22	H43	1.091285
C23	C24	1.464462
C24	H46	1.082986
C24	C25	1.332390
C25	H47	1.085543
C25	C26	1.484840
C26	H49	1.091743
C26	H50	1.088454
C26	H48	1.091713

Total SCF energy

	Value	Units
Total Energy	-1261.15905998	Eh
Nuclear Repulsion	2417.61257310	Eh
Electronic Energy	-3678.77163308	Eh
One Electron Energy	-6522.38473027	Eh
Two Electron Energy	2843.61309719	Eh
Potential Energy	-2517.19562516	Eh
Kinetic Energy	1256.03656518	Eh
Virial Ratio	2.00407830
Dispersion correction	-0.024449768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.06905	47.64827	-2.42078
y	-34.66814	33.74707	-0.92107
z	-1.68455	2.94172	1.25717
μ [Debye]			7.31800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15905998	Eh
Final Single Point Energy	-1261.18350974
Nuclear Repulsion	2417.6125731	Eh
Dispersion correction	-0.024449768	Eh

Report data

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