Fenoxycarb_CONF78_gas

Title:	Fenoxycarb_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351434
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_CONF78_gas
O	-2.715874	-1.979118	-0.845059
O	2.163861	0.090789	0.642332
O	-2.038553	2.444014	0.050516
O	-3.711309	1.476728	1.223201
N	-3.298407	0.922935	-0.937619
C	-3.886998	-1.408796	-0.291735
C	-4.283422	-0.125737	-1.007644
C	-1.514745	-1.488081	-0.442578
C	0.991670	-0.493847	0.251371
C	-0.574854	-1.192306	-1.424667
C	-1.175386	-1.311870	0.893993
C	0.671354	-0.693951	-1.084880
C	0.074601	-0.821461	1.235918
C	3.349040	-0.324696	0.115892
C	-3.064197	1.601443	0.211019
C	4.343843	0.634903	-0.020066
C	3.597899	-1.647948	-0.228618
C	-1.680049	3.265655	1.159311
C	5.590694	0.267036	-0.498662
C	4.848793	-1.999160	-0.713366
C	5.849498	-1.049101	-0.852710
C	-0.778616	2.554710	2.144793
H	-4.678879	-2.149106	-0.419164
H	-3.788222	-1.219727	0.779698
H	-4.464320	-0.336067	-2.062485
H	-5.227089	0.227832	-0.587256
H	-0.831687	-1.347105	-2.465059
H	-1.873419	-1.559261	1.682426
H	1.383030	-0.447930	-1.862663
H	0.335610	-0.677801	2.276185
H	-2.620188	1.001669	-1.675292
H	4.134103	1.660265	0.255192
H	2.828227	-2.400341	-0.114707
H	-2.575349	3.641726	1.657424
H	-1.161584	4.115268	0.714601
H	6.362524	1.018517	-0.601347
H	5.040965	-3.030624	-0.977998
H	6.822464	-1.332111	-1.230505
H	-1.290704	1.721347	2.622691
H	0.123509	2.179749	1.662212
H	-0.476116	3.253550	2.925855

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	1.358609
O1	C6	1.415262
O2	C9	1.366997
O2	C14	1.361769
O3	C15	1.337024
O3	C18	1.425849
O4	C15	1.207816
N5	H31	1.005157
N5	C15	1.354473
N5	C7	1.440441
C6	H23	1.091500
C6	H24	1.092462
C6	C7	1.521814
C7	H26	1.091899
C7	H25	1.090712
C8	C11	1.390193
C8	C10	1.391178
C9	C13	1.384803
C9	C12	1.388600
C10	C12	1.384503
C10	H27	1.082747
C11	H28	1.081702
C11	C13	1.385598
C12	H29	1.082569
C13	H30	1.082090
C14	C16	1.388866
C14	C17	1.389825
C16	C19	1.385286
C16	H32	1.082185
C17	C20	1.386747
C17	H33	1.082343
C18	C22	1.513010
C18	H35	1.090145
C18	H34	1.091379
C19	H36	1.082123
C19	C21	1.387280
C20	H37	1.082071
C20	C21	1.386881
C21	H38	1.081428
C22	H41	1.090844
C22	H40	1.089637
C22	H39	1.088630

Total SCF energy

	Value	Units
Total Energy	-1015.00012816	Eh
Nuclear Repulsion	1794.29651673	Eh
Electronic Energy	-2809.29664489	Eh
One Electron Energy	-4946.21300187	Eh
Two Electron Energy	2136.91635698	Eh
Potential Energy	-2025.70347019	Eh
Kinetic Energy	1010.70334204	Eh
Virial Ratio	2.00425128
Dispersion correction	-0.020999959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91473	2.14212	0.22740
y	4.15005	-4.11743	0.03262
z	2.43311	-3.06893	-0.63582
μ [Debye]			1.71838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00012816	Eh
Final Single Point Energy	-1015.02112812
Nuclear Repulsion	1794.29651673	Eh
Dispersion correction	-0.020999959	Eh

Report data

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