pefurazoate_CONF15_gas

Title:	pefurazoate_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211290
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_CONF15_gas
O	0.086355	-0.871637	0.956593
O	-3.488702	0.230893	-0.146623
O	-1.673715	-0.409897	2.257207
O	0.676632	0.571797	-2.099997
N	-0.392895	1.530701	-0.328034
N	1.941919	1.343472	-0.380724
N	3.579963	2.437714	0.612784
C	-0.490453	1.392934	1.127698
C	-1.453765	2.395167	1.754621
C	-1.650844	1.515062	-1.074755
C	-0.800943	-0.058426	1.515431
C	0.705065	1.089003	-1.011558
C	-1.204839	2.589576	3.244583
C	-2.421508	0.244161	-0.976531
C	-0.012400	-2.273231	1.228665
C	1.115959	-2.960082	0.490197
C	-2.266171	-0.979836	-1.539660
C	0.946437	-2.952018	-1.029962
C	3.053526	0.537763	-0.461841
C	2.332975	2.483373	0.271240
C	-3.302324	-1.799650	-1.005951
C	-4.006855	-1.006533	-0.165137
C	4.039315	1.224792	0.171341
C	2.161727	-3.448801	-1.745308
C	2.810108	-2.765732	-2.680639
H	0.497887	1.591822	1.546632
H	-1.315024	3.351711	1.243485
H	-2.489276	2.093071	1.594936
H	-1.419490	1.725604	-2.116434
H	-2.265670	2.341931	-0.718178
H	-0.185400	2.928298	3.437932
H	-1.880345	3.344349	3.645505
H	-1.370972	1.672478	3.805756
H	-0.989262	-2.641371	0.903855
H	0.066334	-2.440120	2.305472
H	1.170555	-3.992102	0.848098
H	2.064003	-2.491869	0.769249
H	-1.502536	-1.257128	-2.246744
H	0.711867	-1.947287	-1.382742
H	0.085684	-3.579760	-1.287525
H	3.032344	-0.428681	-0.936331
H	1.662426	3.315505	0.425491
H	-3.499199	-2.835630	-1.225907
H	-4.866750	-1.179858	0.459770
H	5.058948	0.915644	0.334561
H	2.526818	-4.432505	-1.460841
H	3.690984	-3.162648	-3.166863
H	2.478762	-1.782674	-2.996210

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	1.431168
O1	C11	1.326993
O2	C14	1.351971
O2	C22	1.341659
O3	C11	1.198121
O4	C12	1.205409
N5	C8	1.465487
N5	C10	1.462967
N5	C12	1.366682
N6	C12	1.411564
N6	C19	1.375288
N6	C20	1.370166
N7	C23	1.370057
N7	C20	1.293722
C8	C11	1.534010
C8	C9	1.524950
C8	H26	1.091732
C9	C13	1.523071
C9	H27	1.093383
C9	H28	1.090433
C10	C14	1.489550
C10	H30	1.090353
C10	H29	1.087634
C13	H31	1.091500
C13	H32	1.089371
C13	H33	1.087926
C14	C17	1.356249
C15	C16	1.513372
C15	H34	1.093292
C15	H35	1.092504
C16	C18	1.529603
C16	H36	1.093681
C16	H37	1.093563
C17	C21	1.424975
C17	H38	1.077032
C18	C24	1.495140
C18	H40	1.096036
C18	H39	1.090395
C19	C23	1.358200
C19	H41	1.076849
C20	H42	1.079756
C21	C22	1.353649
C21	H43	1.077216
C22	H44	1.077019
C23	H45	1.077898
C24	C25	1.327338
C24	H46	1.087146
C25	H48	1.084333
C25	H47	1.081619

Total SCF energy

	Value	Units
Total Energy	-1164.99792365	Eh
Nuclear Repulsion	2420.80631994	Eh
Electronic Energy	-3585.80424360	Eh
One Electron Energy	-6397.90925649	Eh
Two Electron Energy	2812.10501289	Eh
Potential Energy	-2325.07207548	Eh
Kinetic Energy	1160.07415182	Eh
Virial Ratio	2.00424436
Dispersion correction	-0.031317533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31185	-2.21751	-0.90566
y	-8.34808	7.68774	-0.66033
z	3.85932	-3.66187	0.19744
μ [Debye]			2.89280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99792365	Eh
Final Single Point Energy	-1165.02924119
Nuclear Repulsion	2420.80631994	Eh
Dispersion correction	-0.031317533	Eh

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