pefurazoate_CONF404_gas

Title:	pefurazoate_CONF404_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435568
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF404_gas
O	0.463412	-1.048147	0.279817
O	-1.968304	-0.087583	-1.799853
O	-0.370407	-0.850848	2.349027
O	-0.469359	3.273293	-1.569295
N	-0.364632	1.635745	0.007544
N	1.571665	2.426436	-1.077836
N	3.587869	3.194809	-1.536892
C	0.349193	1.130765	1.173530
C	0.039515	1.915447	2.448791
C	-1.817298	1.499429	0.021693
C	0.089227	-0.365435	1.353605
C	0.167453	2.490827	-0.911899
C	0.300916	3.405720	2.291140
C	-2.271447	0.191650	-0.517921
C	0.212949	-2.458569	0.254749
C	1.289331	-3.251364	0.971739
C	-2.970712	-0.833241	0.026822
C	1.066105	-4.756958	0.805725
C	2.397633	1.324920	-1.176171
C	2.352391	3.520557	-1.328415
C	-3.104686	-1.814320	-1.000982
C	-2.471776	-1.303050	-2.081258
C	3.627406	1.829197	-1.456683
C	-0.218663	-5.225574	1.413342
C	-1.194473	-5.839498	0.757612
H	1.419712	1.237191	0.988329
H	-0.985053	1.741205	2.782028
H	0.671694	1.511919	3.241800
H	-2.247179	2.322712	-0.548070
H	-2.190425	1.598644	1.042022
H	1.312425	3.602321	1.929992
H	-0.395742	3.877194	1.597178
H	0.193622	3.914997	3.248132
H	0.188625	-2.716599	-0.804518
H	-0.774752	-2.666759	0.666580
H	1.296953	-2.997152	2.034001
H	2.270909	-2.986614	0.570886
H	-3.334290	-0.890327	1.039687
H	1.900492	-5.280795	1.281132
H	1.097064	-5.027272	-0.253835
H	2.032845	0.317683	-1.078587
H	1.946350	4.519769	-1.329665
H	-3.598932	-2.769097	-0.936547
H	-2.311383	-1.671331	-3.080912
H	4.542094	1.281010	-1.616216
H	-0.341839	-5.025540	2.474621
H	-2.102030	-6.154250	1.254390
H	-1.121708	-6.055451	-0.301668

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	1.432707
O1	C11	1.326322
O2	C14	1.346557
O2	C22	1.345375
O3	C11	1.199064
O4	C12	1.204140
N5	C12	1.363692
N5	C10	1.459116
N5	C8	1.457420
N6	C12	1.415448
N6	C19	1.380301
N6	C20	1.367269
N7	C23	1.368537
N7	C20	1.294597
C8	H26	1.091621
C8	C9	1.529025
C8	C11	1.529256
C9	H27	1.091397
C9	H28	1.091489
C9	C13	1.521216
C10	H30	1.090935
C10	H29	1.089597
C10	C14	1.485840
C13	H33	1.089362
C13	H31	1.091893
C13	H32	1.090506
C14	C17	1.355034
C15	H34	1.090513
C15	C16	1.516970
C15	H35	1.090184
C16	H37	1.092827
C16	H36	1.092283
C16	C18	1.531079
C17	C21	1.427181
C17	H38	1.077656
C18	H39	1.093901
C18	H40	1.093936
C18	C24	1.496472
C19	C23	1.358427
C19	H41	1.075695
C20	H42	1.078562
C21	C22	1.352394
C21	H43	1.077047
C22	H44	1.077342
C23	H45	1.078246
C24	C25	1.326307
C24	H46	1.086968
C25	H47	1.081442
C25	H48	1.083515

Total SCF energy

	Value	Units
Total Energy	-1164.99748378	Eh
Nuclear Repulsion	2342.40946753	Eh
Electronic Energy	-3507.40695131	Eh
One Electron Energy	-6240.83413073	Eh
Two Electron Energy	2733.42717942	Eh
Potential Energy	-2325.08139737	Eh
Kinetic Energy	1160.08391359	Eh
Virial Ratio	2.00423553
Dispersion correction	-0.028277514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70715	0.07761	-0.62954
y	-17.20063	15.57675	-1.62388
z	13.13891	-12.28275	0.85615
μ [Debye]			4.93285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99748378	Eh
Final Single Point Energy	-1165.0257613
Nuclear Repulsion	2342.40946753	Eh
Dispersion correction	-0.028277514	Eh

Report data

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