meptyl-dinocap_CONF321_gas

Title:	meptyl-dinocap_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422115
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_CONF321_gas
O	-0.351023	1.307664	1.756451
O	1.039997	3.577154	1.354120
O	1.778179	3.724919	-0.651058
O	4.389262	-0.074366	-2.041291
O	3.750700	-2.038415	-1.476032
O	-1.437009	2.287762	0.053286
N	1.415471	3.101295	0.311677
N	3.668007	-0.835793	-1.448435
C	-0.182905	-1.488921	1.629334
C	-0.582607	-2.743644	0.849946
C	-1.316723	-2.464239	-0.454765
C	-1.715560	-3.736342	-1.192035
C	0.733964	-0.570695	0.850402
C	-2.462671	-3.466051	-2.491057
C	0.474727	-1.849561	2.963303
C	-2.839045	-4.734857	-3.245655
C	0.610858	0.817298	0.938362
C	1.759304	-1.091137	0.074321
C	1.479868	1.643555	0.219986
C	2.605745	-0.255344	-0.629245
C	2.471924	1.116813	-0.581393
C	-3.589149	-4.453846	-4.539330
C	-1.335019	2.100149	1.228499
C	-2.188352	2.619917	2.298668
C	-3.209415	3.427052	2.013833
C	-4.118770	4.030713	3.020553
H	-1.105221	-0.946825	1.848634
H	-1.226705	-3.340917	1.502633
H	0.292051	-3.375755	0.661624
H	-0.697076	-1.848768	-1.114126
H	-2.209824	-1.866108	-0.244458
H	-2.335095	-4.360121	-0.538505
H	-0.817848	-4.326378	-1.406367
H	-3.368449	-2.888664	-2.276538
H	-1.849007	-2.829388	-3.137381
H	-0.189817	-2.473687	3.562049
H	1.401106	-2.404849	2.806577
H	0.713179	-0.960264	3.546417
H	-1.932741	-5.307416	-3.464606
H	-3.448834	-5.373907	-2.599726
H	1.890955	-2.161273	0.001733
H	3.127335	1.765272	-1.143920
H	-2.990941	-3.845526	-5.219550
H	-3.846310	-5.374935	-5.062531
H	-4.517706	-3.913272	-4.349001
H	-1.949080	2.346577	3.318910
H	-3.395386	3.676634	0.973809
H	-4.071536	5.120230	2.968117
H	-5.155320	3.756963	2.814690
H	-3.876074	3.725628	4.036931

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	1.354601
O1	C23	1.369311
O2	N7	1.205865
O3	N7	1.203047
O4	N8	1.204765
O5	N8	1.205778
O6	C23	1.194456
N7	C19	1.462040
N8	C20	1.461641
C9	H27	1.092075
C9	C10	1.530208
C9	C15	1.530364
C9	C13	1.513447
C10	H29	1.095471
C10	C11	1.522913
C10	H28	1.094348
C11	H31	1.095271
C11	C12	1.523445
C11	H30	1.094314
C12	H32	1.095457
C12	C14	1.522725
C12	H33	1.095430
C13	C17	1.396215
C13	C18	1.387258
C14	H35	1.095289
C14	H34	1.095367
C14	C16	1.523465
C15	H38	1.089830
C15	H37	1.091369
C15	H36	1.090710
C16	H40	1.094281
C16	H39	1.094144
C16	C22	1.521584
C17	C19	1.397835
C18	H41	1.080644
C18	C20	1.382034
C19	C21	1.379797
C20	C21	1.379497
C21	H42	1.080046
C22	H43	1.091149
C22	H45	1.091175
C22	H44	1.090081
C23	C24	1.464103
C24	H46	1.082986
C24	C25	1.332354
C25	H47	1.085600
C25	C26	1.484863
C26	H48	1.091800
C26	H49	1.091675
C26	H50	1.088578

Total SCF energy

	Value	Units
Total Energy	-1261.16007774	Eh
Nuclear Repulsion	2392.84483069	Eh
Electronic Energy	-3654.00490843	Eh
One Electron Energy	-6472.91253539	Eh
Two Electron Energy	2818.90762695	Eh
Potential Energy	-2517.20127574	Eh
Kinetic Energy	1256.04119800	Eh
Virial Ratio	2.00407541
Dispersion correction	-0.023168968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.75843	37.70487	-2.05356
y	-34.85493	34.15181	-0.70312
z	-2.43911	4.21558	1.77647
μ [Debye]			7.12942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16007774	Eh
Final Single Point Energy	-1261.18324671
Nuclear Repulsion	2392.84483069	Eh
Dispersion correction	-0.023168968	Eh

Report data

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