Fenoxycarb_CONF86_gas

Title:	Fenoxycarb_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351431
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_CONF86_gas
O	-2.677548	-2.145566	-0.704001
O	2.098040	0.302589	0.533302
O	-1.793317	2.024822	-0.074191
O	-3.442207	1.238024	1.255829
N	-3.324097	0.694644	-0.946567
C	-3.863658	-1.605105	-0.152239
C	-4.315943	-0.350016	-0.891737
C	-1.493761	-1.576763	-0.352697
C	0.957247	-0.383686	0.218532
C	-0.576307	-1.322648	-1.368115
C	-1.152713	-1.267090	0.958908
C	0.640918	-0.726310	-1.089545
C	0.069422	-0.675268	1.239418
C	3.307228	-0.145594	0.095657
C	-2.895603	1.315792	0.181542
C	3.593010	-1.493457	-0.086923
C	4.287268	0.814581	-0.122731
C	-1.164870	2.687493	1.019919
C	4.864827	-1.869023	-0.493044
C	5.554535	0.423012	-0.521425
C	5.850550	-0.918877	-0.713190
C	-1.751595	4.060160	1.268268
H	-4.629139	-2.376061	-0.255825
H	-3.761709	-1.392726	0.913935
H	-4.574913	-0.602044	-1.920539
H	-5.225758	0.022868	-0.416831
H	-0.832383	-1.581914	-2.387740
H	-1.828713	-1.476865	1.776348
H	1.332724	-0.512530	-1.894413
H	0.328112	-0.425145	2.260094
H	-2.698404	0.705884	-1.733936
H	2.835690	-2.246013	0.090245
H	4.049406	1.859851	0.025320
H	-0.114971	2.758526	0.735743
H	-1.224580	2.072519	1.919058
H	5.085196	-2.919438	-0.631025
H	6.313673	1.175553	-0.689673
H	6.839901	-1.220758	-1.028714
H	-1.186877	4.562907	2.054354
H	-1.701511	4.681120	0.373905
H	-2.789363	3.996641	1.592109

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	1.359523
O1	C6	1.415414
O2	C14	1.361814
O2	C9	1.368014
O3	C15	1.335349
O3	C18	1.425186
O4	C15	1.207856
N5	H31	1.005767
N5	C7	1.441554
N5	C15	1.357226
C6	H24	1.091891
C6	H23	1.091359
C6	C7	1.525342
C7	H26	1.091944
C7	H25	1.090421
C8	C11	1.390151
C8	C10	1.391894
C9	C13	1.384002
C9	C12	1.388712
C10	C12	1.383784
C10	H27	1.082788
C11	C13	1.386562
C11	H28	1.081291
C12	H29	1.082640
C13	H30	1.082248
C14	C17	1.389283
C14	C16	1.389871
C16	C19	1.386904
C16	H32	1.082249
C17	C20	1.385009
C17	H33	1.082168
C18	H35	1.090967
C18	C22	1.513320
C18	H34	1.089995
C19	H36	1.082115
C19	C21	1.386684
C20	H37	1.082089
C20	C21	1.387467
C21	H38	1.081436
C22	H41	1.088977
C22	H39	1.090684
C22	H40	1.089947

Total SCF energy

	Value	Units
Total Energy	-1014.99923122	Eh
Nuclear Repulsion	1806.84441854	Eh
Electronic Energy	-2821.84364976	Eh
One Electron Energy	-4971.31837513	Eh
Two Electron Energy	2149.47472537	Eh
Potential Energy	-2025.70005193	Eh
Kinetic Energy	1010.70082072	Eh
Virial Ratio	2.00425290
Dispersion correction	-0.021370302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63314	3.76995	0.13681
y	6.48183	-6.53777	-0.05594
z	1.10103	-1.73351	-0.63247
μ [Debye]			1.65094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99923122	Eh
Final Single Point Energy	-1015.02060152
Nuclear Repulsion	1806.84441854	Eh
Dispersion correction	-0.021370302	Eh

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