pefurazoate_CONF581_gas

Title:	pefurazoate_CONF581_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211155
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF581_gas
O	0.698457	-1.585932	0.347617
O	-3.913614	0.505258	-0.058981
O	-0.136125	-1.485318	2.422114
O	-0.337206	1.877403	-2.278549
N	-0.539105	0.651794	-0.388770
N	1.367092	1.989308	-0.783182
N	3.500600	2.012737	-0.217819
C	-0.260778	0.472788	1.025405
C	-1.354638	1.016822	1.945567
C	-1.716779	-0.007986	-0.953943
C	0.085220	-0.978222	1.358958
C	0.101435	1.514180	-1.215445
C	-1.616142	2.498115	1.722478
C	-2.972219	0.798277	-0.986088
C	1.182355	-2.919881	0.553309
C	2.514624	-2.933598	1.279682
C	-3.419975	1.796031	-1.787931
C	3.067522	-4.355219	1.410392
C	1.811584	3.276688	-0.978635
C	2.446274	1.271155	-0.339249
C	-4.717623	2.143208	-1.310868
C	-4.959228	1.325831	-0.261189
C	3.116580	3.268757	-0.602459
C	3.416710	-4.970364	0.092115
C	2.888165	-6.083766	-0.398032
H	0.642160	1.041586	1.262139
H	-2.275038	0.442458	1.838571
H	-1.022141	0.855135	2.971312
H	-1.898815	-0.919970	-0.383147
H	-1.468081	-0.324244	-1.966506
H	-0.706873	3.088014	1.856083
H	-2.006386	2.709090	0.726996
H	-2.348914	2.864674	2.440243
H	1.280829	-3.338049	-0.447775
H	0.440940	-3.510637	1.096039
H	2.399905	-2.503641	2.276104
H	3.234171	-2.308937	0.741520
H	-2.884697	2.230858	-2.613812
H	2.351538	-4.987518	1.943012
H	3.963891	-4.313734	2.035618
H	1.167152	4.052523	-1.352583
H	2.395637	0.208438	-0.162853
H	-5.379236	2.897736	-1.702113
H	-5.798885	1.211541	0.404019
H	3.805280	4.097860	-0.588777
H	4.164735	-4.441942	-0.493865
H	3.188150	-6.479864	-1.358536
H	2.141902	-6.648979	0.147452

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	C15	1.433836
O1	C11	1.329730
O2	C14	1.353371
O2	C22	1.344447
O3	C11	1.198516
O4	C12	1.206038
N5	C10	1.463436
N5	C8	1.452377
N5	C12	1.355505
N6	C12	1.419326
N6	C19	1.375908
N6	C20	1.370202
N7	C23	1.368578
N7	C20	1.294717
C8	C9	1.529445
C8	C11	1.528529
C8	H26	1.093102
C9	C13	1.520652
C9	H28	1.090344
C9	H27	1.090174
C10	C14	1.492388
C10	H29	1.091174
C10	H30	1.089566
C13	H31	1.092063
C13	H32	1.089856
C13	H33	1.089269
C14	C17	1.356079
C15	C16	1.517480
C15	H35	1.092357
C15	H34	1.089372
C16	C18	1.530943
C16	H37	1.094334
C16	H36	1.091275
C17	C21	1.425486
C17	H38	1.075954
C18	C24	1.496058
C18	H39	1.093672
C18	H40	1.093666
C19	C23	1.358155
C19	H41	1.075662
C20	H42	1.078447
C21	C22	1.352148
C21	H43	1.077087
C22	H44	1.077306
C23	H45	1.077918
C24	C25	1.326374
C24	H46	1.087264
C25	H48	1.083479
C25	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-1164.99890276	Eh
Nuclear Repulsion	2279.32668178	Eh
Electronic Energy	-3444.32558454	Eh
One Electron Energy	-6114.75726799	Eh
Two Electron Energy	2670.43168346	Eh
Potential Energy	-2325.06553370	Eh
Kinetic Energy	1160.06663094	Eh
Virial Ratio	2.00425171
Dispersion correction	-0.026561444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87290	-5.66989	-0.79699
y	-13.53925	13.02763	-0.51161
z	7.95377	-7.69039	0.26338
μ [Debye]			2.49861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99890276	Eh
Final Single Point Energy	-1165.02546421
Nuclear Repulsion	2279.32668178	Eh
Dispersion correction	-0.026561444	Eh

Report data

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