fentrazamide_CONF20_gas

Title:	fentrazamide_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367744
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fentrazamide_CONF20_gas
Cl	3.160153	-1.610365	-1.275254
O	-1.575550	0.387160	1.953927
O	1.250678	-1.012369	1.360168
N	-2.306702	0.053735	-0.185545
N	-0.073177	0.576955	0.254733
N	2.020139	0.786488	0.080830
N	0.194005	1.676860	-0.476856
N	1.430700	1.797508	-0.583600
C	-3.707725	-0.062995	0.221901
C	-4.572581	1.025594	-0.413478
C	-4.281855	-1.454729	-0.039367
C	-6.010700	0.928845	0.087566
C	-5.720586	-1.541343	0.462800
C	-6.594491	-0.458039	-0.159434
C	-1.949529	-0.233927	-1.572371
C	-1.397031	0.325509	0.767453
C	-1.275802	-1.583135	-1.773549
C	1.086598	-0.035867	0.687640
C	3.416983	0.665502	0.158860
C	4.060830	-0.426066	-0.414537
C	4.156388	1.638056	0.815012
C	5.437872	-0.548227	-0.315712
C	5.533093	1.528001	0.897531
C	6.169136	0.429687	0.338170
H	-3.720950	0.095115	1.301092
H	-4.568010	0.930599	-1.504969
H	-4.151832	2.006545	-0.181762
H	-3.660620	-2.205855	0.453693
H	-4.265448	-1.680793	-1.111507
H	-6.623251	1.693389	-0.394743
H	-6.035149	1.147808	1.160255
H	-5.729722	-1.435685	1.552554
H	-6.127417	-2.531585	0.247919
H	-7.609964	-0.517300	0.238045
H	-6.674516	-0.631589	-1.238151
H	-2.874597	-0.206505	-2.146592
H	-1.335847	0.568202	-1.980333
H	-0.317088	-1.650763	-1.261294
H	-1.901349	-2.398958	-1.413807
H	-1.090374	-1.746004	-2.835630
H	3.639963	2.479448	1.257337
H	5.931207	-1.402573	-0.757450
H	6.105147	2.290805	1.407060
H	7.243838	0.330120	0.407481

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.718900
O2	C16	1.201412
O3	C18	1.196985
N4	C16	1.345202
N4	C9	1.463729
N4	C15	1.460688
N5	C16	1.441768
N5	N7	1.347739
N5	C18	1.381317
N6	N8	1.345759
N6	C19	1.404243
N6	C18	1.384191
N7	N8	1.247143
C9	H25	1.090792
C9	C10	1.528630
C9	C11	1.528008
C10	C12	1.525972
C10	H26	1.095627
C10	H27	1.092239
C11	C13	1.526309
C11	H28	1.092351
C11	H29	1.095837
C12	H31	1.095082
C12	H30	1.091956
C12	C14	1.524883
C13	H32	1.094902
C13	H33	1.091909
C13	C14	1.524609
C14	H35	1.095515
C14	H34	1.092102
C15	H36	1.089143
C15	C17	1.521428
C15	H37	1.089243
C17	H38	1.089087
C17	H40	1.090379
C17	H39	1.089170
C19	C21	1.386765
C19	C20	1.390987
C20	C22	1.385978
C21	C23	1.383560
C21	H41	1.081798
C22	C24	1.385144
C22	H42	1.080934
C23	C24	1.386986
C23	H43	1.081081
C24	H44	1.081528

Total SCF energy

	Value	Units
Total Energy	-1506.24717426	Eh
Nuclear Repulsion	2260.17207947	Eh
Electronic Energy	-3766.41925373	Eh
One Electron Energy	-6549.63636508	Eh
Two Electron Energy	2783.21711135	Eh
Potential Energy	-3007.46201255	Eh
Kinetic Energy	1501.21483829	Eh
Virial Ratio	2.00335218
Dispersion correction	-0.023437083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.92850	45.91739	-0.01111
y	-2.32973	2.48223	0.15251
z	-3.88433	2.71431	-1.17003
μ [Debye]			2.99926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24717426	Eh
Final Single Point Energy	-1506.27061134
Nuclear Repulsion	2260.17207947	Eh
Dispersion correction	-0.023437083	Eh

Report data

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