meptyl-dinocap_CONF1780_gas

Title:	meptyl-dinocap_CONF1780_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422169
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_CONF1780_gas
O	-0.479973	1.325858	0.904074
O	0.829636	3.648199	1.128890
O	2.371124	3.885334	-0.338461
O	5.446854	0.211755	-0.655903
O	4.709258	-1.788418	-0.454458
O	-0.831335	2.218559	-1.123347
N	1.647573	3.218370	0.353667
N	4.577272	-0.590240	-0.427664
C	-0.184146	-1.447400	0.740612
C	-0.885531	-1.711619	-0.601747
C	-2.177131	-2.510595	-0.479969
C	-2.907637	-2.630818	-1.812528
C	0.962695	-0.488919	0.512776
C	-4.237898	-3.373628	-1.732484
C	0.255932	-2.739888	1.423728
C	-4.118081	-4.851521	-1.376940
C	0.756157	0.892304	0.558470
C	2.229978	-0.954196	0.196881
C	1.807399	1.767181	0.275118
C	3.253967	-0.069307	-0.089187
C	3.059561	1.295468	-0.065812
C	-5.458433	-5.571653	-1.410087
C	-1.201977	2.058451	0.001447
C	-2.450284	2.570566	0.565798
C	-2.785386	2.508254	1.853883
C	-4.039472	3.071915	2.418330
H	-0.904946	-0.961030	1.402276
H	-0.189341	-2.233707	-1.267670
H	-1.102031	-0.758298	-1.092817
H	-2.836096	-2.026385	0.250232
H	-1.962251	-3.506405	-0.084488
H	-2.257782	-3.128789	-2.540247
H	-3.084650	-1.626310	-2.208701
H	-4.889375	-2.876256	-1.005194
H	-4.747643	-3.286128	-2.696900
H	0.824857	-3.390069	0.756704
H	0.866815	-2.541306	2.304633
H	-0.612253	-3.308588	1.753608
H	-3.426085	-5.334279	-2.074205
H	-3.675050	-4.966793	-0.384161
H	2.421244	-2.016911	0.161902
H	3.860921	1.981116	-0.298614
H	-5.913199	-5.516375	-2.400519
H	-5.353840	-6.626296	-1.154855
H	-6.162589	-5.130622	-0.702547
H	-3.093943	3.059443	-0.155017
H	-2.113004	2.033810	2.559916
H	-4.665115	3.535358	1.657687
H	-4.620949	2.293381	2.916206
H	-3.810695	3.821218	3.178516

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	1.354780
O1	C23	1.368473
O2	N7	1.206128
O3	N7	1.203083
O4	N8	1.204766
O5	N8	1.205723
O6	C23	1.195061
N7	C19	1.462075
N8	C20	1.461873
C9	C13	1.511899
C9	C15	1.526709
C9	H27	1.092661
C9	C10	1.537427
C10	H29	1.094003
C10	H28	1.095769
C10	C11	1.523622
C11	C12	1.524404
C11	H30	1.096306
C11	H31	1.092802
C12	H33	1.094223
C12	C14	1.525702
C12	H32	1.095382
C13	C17	1.397327
C13	C18	1.386463
C14	C16	1.524774
C14	H35	1.094347
C14	H34	1.095788
C15	H37	1.090232
C15	H36	1.091482
C15	H38	1.089030
C16	H40	1.093240
C16	H39	1.094574
C16	C22	1.521917
C17	C19	1.396713
C18	H41	1.080356
C18	C20	1.383263
C19	C21	1.380817
C20	C21	1.378750
C21	H42	1.080041
C22	H43	1.091249
C22	H45	1.091310
C22	H44	1.090117
C23	C24	1.462540
C24	H46	1.082992
C24	C25	1.332419
C25	H47	1.084287
C25	C26	1.486286
C26	H48	1.088479
C26	H50	1.091639
C26	H49	1.091838

Total SCF energy

	Value	Units
Total Energy	-1261.15708953	Eh
Nuclear Repulsion	2391.69209270	Eh
Electronic Energy	-3652.84918223	Eh
One Electron Energy	-6470.36054095	Eh
Two Electron Energy	2817.51135872	Eh
Potential Energy	-2517.19039339	Eh
Kinetic Energy	1256.03330386	Eh
Virial Ratio	2.00407934
Dispersion correction	-0.023893826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.95354	51.48536	-2.46818
y	-39.70315	38.66236	-1.04079
z	-1.12233	2.44696	1.32463
μ [Debye]			7.59559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15708953	Eh
Final Single Point Energy	-1261.18098336
Nuclear Repulsion	2391.6920927	Eh
Dispersion correction	-0.023893826	Eh

Report data

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