Fenoxycarb_CONF107_gas

Title:	Fenoxycarb_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351509
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF107_gas
O	-2.596695	-1.967357	-0.811242
O	2.337257	0.179543	0.372233
O	-2.040996	2.398597	0.170017
O	-3.685857	1.365431	1.321613
N	-3.306259	0.911037	-0.867176
C	-3.785227	-1.456305	-0.243562
C	-4.244880	-0.180001	-0.936740
C	-1.400845	-1.431275	-0.460737
C	1.135149	-0.404429	0.081659
C	-0.423693	-1.391017	-1.451946
C	-1.087534	-0.968403	0.812935
C	0.834801	-0.880563	-1.187788
C	0.175070	-0.458533	1.077260
C	3.496619	-0.451271	0.036839
C	-3.060637	1.547079	0.303341
C	4.588355	0.358046	-0.251740
C	3.626676	-1.835078	0.018053
C	-1.636814	3.119739	1.331325
C	5.809903	-0.219144	-0.557872
C	4.854338	-2.397833	-0.297514
C	5.949873	-1.599080	-0.587983
C	-2.488744	4.346992	1.576243
H	-4.542492	-2.228764	-0.388149
H	-3.698424	-1.292521	0.832302
H	-4.429903	-0.384737	-1.991736
H	-5.197462	0.125620	-0.499687
H	-0.661988	-1.757376	-2.442223
H	-1.811045	-0.991535	1.616021
H	1.575750	-0.844885	-1.976376
H	0.412339	-0.094341	2.068367
H	-2.631471	1.012746	-1.605797
H	4.472387	1.433728	-0.231666
H	2.782570	-2.471162	0.250154
H	-0.603221	3.401932	1.133144
H	-1.643205	2.465415	2.204715
H	6.655675	0.417370	-0.782522
H	4.951694	-3.475397	-0.310327
H	6.902835	-2.047085	-0.834220
H	-3.514806	4.078273	1.820553
H	-2.082583	4.910739	2.416870
H	-2.495826	5.005028	0.707555

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	C8	1.356575
O1	C6	1.412814
O2	C14	1.361813
O2	C9	1.367670
O3	C18	1.425498
O3	C15	1.335113
O4	C15	1.208625
N5	H31	1.005607
N5	C7	1.440907
N5	C15	1.354618
C6	H24	1.091716
C6	H23	1.091352
C6	C7	1.523394
C7	H26	1.091711
C7	H25	1.090489
C8	C11	1.390919
C8	C10	1.392459
C9	C13	1.384160
C9	C12	1.388671
C10	C12	1.383528
C10	H27	1.082429
C11	C13	1.387085
C11	H28	1.081180
C12	H29	1.082658
C13	H30	1.082232
C14	C16	1.389302
C14	C17	1.390032
C16	C19	1.385296
C16	H32	1.082101
C17	C20	1.386878
C17	H33	1.082122
C18	H35	1.091325
C18	C22	1.513909
C18	H34	1.089598
C19	H36	1.082103
C19	C21	1.387343
C20	C21	1.386570
C20	H37	1.082029
C21	H38	1.081424
C22	H40	1.090610
C22	H39	1.088439
C22	H41	1.089807

Total SCF energy

	Value	Units
Total Energy	-1015.00067476	Eh
Nuclear Repulsion	1770.21800292	Eh
Electronic Energy	-2785.21867768	Eh
One Electron Energy	-4898.03370458	Eh
Two Electron Energy	2112.81502691	Eh
Potential Energy	-2025.70104524	Eh
Kinetic Energy	1010.70037048	Eh
Virial Ratio	2.00425478
Dispersion correction	-0.019870598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35521	5.41032	0.05511
y	6.84593	-6.79609	0.04985
z	2.00373	-2.59368	-0.58995
μ [Debye]			1.51139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00067476	Eh
Final Single Point Energy	-1015.02054536
Nuclear Repulsion	1770.21800292	Eh
Dispersion correction	-0.019870598	Eh

Report data

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