ethirimol_CONF2_gas

Title:	ethirimol_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380651
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF2_gas
O	1.341734	2.087991	0.829809
N	-0.791695	1.439486	0.520225
N	-1.455735	-0.774880	0.341104
N	-3.024202	0.904565	0.220767
C	2.319863	-0.656026	0.803492
C	2.961605	-1.146252	-0.499684
C	0.879857	-0.249855	0.662124
C	3.019649	-0.114038	-1.621577
C	-0.153402	-1.134241	0.511790
C	0.569715	1.160537	0.681718
C	-1.741780	0.488269	0.350368
C	3.939601	1.064680	-1.333883
C	0.051679	-2.617411	0.495654
C	-4.089409	-0.022106	-0.104657
C	-4.130475	-0.422447	-1.571054
H	2.886402	0.187226	1.199519
H	2.411153	-1.446320	1.554166
H	3.977670	-1.489536	-0.277665
H	2.420252	-2.027543	-0.856324
H	3.356165	-0.617133	-2.532439
H	2.010935	0.249295	-1.839593
H	-1.034435	2.418588	0.572644
H	3.588598	1.657415	-0.490580
H	3.999500	1.731537	-2.194816
H	4.954124	0.726364	-1.112260
H	0.988640	-2.923897	0.954165
H	0.047549	-2.985580	-0.532339
H	-0.771819	-3.108137	1.012306
H	-3.181464	1.871269	-0.006105
H	-3.965534	-0.904300	0.520903
H	-5.027220	0.450302	0.191732
H	-4.260516	0.444311	-2.220926
H	-3.210942	-0.931935	-1.854890
H	-4.962932	-1.101928	-1.756503

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	C10	1.215778
N2	C10	1.399046
N2	H22	1.010105
N2	C11	1.355111
N3	C9	1.361743
N3	C11	1.295165
N4	C11	1.354513
N4	C14	1.448891
N4	H29	1.005345
C5	C7	1.502856
C5	H17	1.093805
C5	C6	1.533109
C5	H16	1.090357
C6	C8	1.525608
C6	H19	1.094042
C6	H18	1.095228
C7	C10	1.444222
C7	C9	1.368343
C8	C12	1.522648
C8	H21	1.094096
C8	H20	1.093626
C9	C13	1.497368
C12	H25	1.092168
C12	H24	1.090638
C12	H23	1.088898
C13	H28	1.088986
C13	H27	1.091941
C13	H26	1.087227
C14	C15	1.520618
C14	H31	1.091103
C14	H30	1.088548
C15	H32	1.091107
C15	H33	1.088890
C15	H34	1.090445

Total SCF energy

	Value	Units
Total Energy	-670.20163552	Eh
Nuclear Repulsion	1042.95605561	Eh
Electronic Energy	-1713.15769114	Eh
One Electron Energy	-2978.59069703	Eh
Two Electron Energy	1265.43300590	Eh
Potential Energy	-1337.40067396	Eh
Kinetic Energy	667.19903844	Eh
Virial Ratio	2.00450030
Dispersion correction	-0.014284552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34392	-6.10724	-1.76332
y	-7.59359	7.43095	-0.16264
z	-8.98136	8.59028	-0.39108
μ [Debye]			4.60948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20163552	Eh
Final Single Point Energy	-670.21592008
Nuclear Repulsion	1042.95605561	Eh
Dispersion correction	-0.014284552	Eh

Report data

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