meptyl-dinocap_CONF346_gas

Title:	meptyl-dinocap_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422109
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_CONF346_gas
O	-0.970622	1.461857	0.934125
O	2.033597	3.772777	-0.427448
O	-0.098660	3.578461	-0.456435
O	4.450459	-0.188444	-1.655703
O	3.722420	-2.097221	-1.014059
O	0.167705	2.606114	2.493368
N	1.017182	3.132244	-0.359411
N	3.634156	-0.900068	-1.127925
C	-0.700327	-1.307356	1.277785
C	-0.929906	-2.677450	0.636499
C	-1.422059	-2.627205	-0.803989
C	-1.651400	-4.012617	-1.395048
C	0.321060	-0.465137	0.544450
C	-2.128598	-3.977683	-2.840792
C	-0.276577	-1.449379	2.742460
C	-2.324475	-5.363443	-3.442755
C	0.165832	0.917836	0.433783
C	1.468198	-1.041554	0.019200
C	1.155531	1.686750	-0.185095
C	2.436252	-0.261718	-0.584848
C	2.302482	1.107237	-0.688336
C	-2.790917	-5.320644	-4.890495
C	-0.874369	2.357515	1.963405
C	-2.196303	2.896837	2.288754
C	-2.337842	3.779318	3.276752
C	-3.623846	4.402798	3.679300
H	-1.657102	-0.781503	1.252647
H	-1.668640	-3.203701	1.248679
H	-0.023631	-3.289623	0.700291
H	-0.704918	-2.087520	-1.430265
H	-2.351054	-2.048908	-0.848739
H	-2.379437	-4.556635	-0.783644
H	-0.721109	-4.587993	-1.336136
H	-3.068270	-3.418151	-2.901973
H	-1.407427	-3.419138	-3.447294
H	-1.033248	-1.993504	3.308926
H	0.662125	-1.999720	2.825310
H	-0.132194	-0.480831	3.221265
H	-1.385187	-5.920721	-3.377091
H	-3.047535	-5.921916	-2.840626
H	1.614115	-2.110091	0.087624
H	3.066629	1.712380	-1.153394
H	-2.070543	-4.799204	-5.522813
H	-2.922082	-6.322481	-5.299557
H	-3.745045	-4.799555	-4.983909
H	-3.040347	2.570384	1.694031
H	-1.454533	4.077654	3.832761
H	-3.839001	4.194011	4.729121
H	-3.563180	5.488960	3.587109
H	-4.461744	4.053395	3.078678

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	1.367803
O1	C17	1.355665
O2	N7	1.203333
O3	N7	1.205664
O4	N8	1.204703
O5	N8	1.205791
O6	C23	1.195232
N7	C19	1.462525
N8	C20	1.461984
C9	C13	1.513388
C9	C10	1.530069
C9	C15	1.531342
C9	H27	1.092049
C10	H29	1.095518
C10	H28	1.094273
C10	C11	1.523071
C11	H31	1.095199
C11	C12	1.523586
C11	H30	1.094428
C12	H32	1.095358
C12	C14	1.522864
C12	H33	1.095431
C13	C17	1.396051
C13	C18	1.387108
C14	H34	1.095355
C14	C16	1.523502
C14	H35	1.095402
C15	H38	1.090039
C15	H37	1.091284
C15	H36	1.090645
C16	H39	1.094135
C16	C22	1.521628
C16	H40	1.094197
C17	C19	1.397764
C18	H41	1.080622
C18	C20	1.382081
C19	C21	1.380066
C20	C21	1.379363
C21	H42	1.079999
C22	H45	1.091155
C22	H44	1.090052
C22	H43	1.091176
C23	C24	1.464319
C24	C25	1.332271
C24	H46	1.082902
C25	H47	1.085535
C25	C26	1.484782
C26	H49	1.091754
C26	H48	1.091791
C26	H50	1.088532

Total SCF energy

	Value	Units
Total Energy	-1261.15997325	Eh
Nuclear Repulsion	2380.95168243	Eh
Electronic Energy	-3642.11165569	Eh
One Electron Energy	-6449.06181630	Eh
Two Electron Energy	2806.95016061	Eh
Potential Energy	-2517.19834356	Eh
Kinetic Energy	1256.03837031	Eh
Virial Ratio	2.00407758
Dispersion correction	-0.023280598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.56619	35.05371	-2.51248
y	-37.11040	36.46214	-0.64826
z	-3.92265	5.06472	1.14208
μ [Debye]			7.20596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15997325	Eh
Final Single Point Energy	-1261.18325385
Nuclear Repulsion	2380.95168243	Eh
Dispersion correction	-0.023280598	Eh

Report data

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