Fenoxycarb_CONF238_gas

Title:	Fenoxycarb_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351460
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_CONF238_gas
O	-2.050909	-0.706299	0.877369
O	2.898260	-2.755365	-0.389451
O	-3.760673	3.506231	0.472610
O	-5.197769	1.900738	-0.192888
N	-2.962230	1.704511	-0.537946
C	-3.141556	-0.710734	-0.017209
C	-3.032807	0.373623	-1.081155
C	-0.856864	-1.199858	0.484915
C	1.687215	-2.190667	-0.099588
C	-0.616922	-1.863830	-0.713218
C	0.197227	-1.035489	1.385438
C	0.653512	-2.348194	-1.001870
C	1.454697	-1.529606	1.101939
C	4.030113	-2.000278	-0.363817
C	-4.075299	2.332501	-0.087572
C	4.039147	-0.627568	-0.581184
C	5.221520	-2.682107	-0.146206
C	-4.845516	4.283303	0.975259
C	5.248277	0.053525	-0.572236
C	6.419955	-1.989020	-0.147217
C	6.441576	-0.617016	-0.355709
C	-4.273565	5.565173	1.532315
H	-3.276016	-1.691810	-0.487768
H	-4.024385	-0.527582	0.594626
H	-2.151316	0.221666	-1.705811
H	-3.900312	0.299212	-1.738354
H	-1.399877	-2.024252	-1.441260
H	0.012113	-0.527589	2.322939
H	0.833266	-2.865621	-1.935043
H	2.255122	-1.406160	1.820402
H	-2.064720	2.073595	-0.276555
H	3.117211	-0.090691	-0.761569
H	5.198108	-3.751221	0.019329
H	-5.378570	3.726878	1.749661
H	-5.560461	4.492084	0.176522
H	5.251586	1.122150	-0.742949
H	7.343447	-2.526840	0.022614
H	7.378857	-0.077577	-0.352081
H	-5.079778	6.179024	1.933220
H	-3.568304	5.372363	2.339903
H	-3.764789	6.144492	0.762679

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	1.350320
O1	C6	1.410603
O2	C14	1.360847
O2	C9	1.367309
O3	C18	1.425967
O3	C15	1.338072
O4	C15	1.207249
N5	H31	1.005024
N5	C7	1.439208
N5	C15	1.355039
C6	H23	1.096365
C6	H24	1.089621
C6	C7	1.523036
C7	H26	1.090877
C7	H25	1.091014
C8	C11	1.396090
C8	C10	1.390667
C9	C13	1.390947
C9	C12	1.381112
C10	C12	1.389939
C10	H27	1.081110
C11	C13	1.380491
C11	H28	1.082191
C12	H29	1.082060
C13	H30	1.082639
C14	C17	1.389855
C14	C16	1.389843
C16	C19	1.387791
C16	H32	1.082008
C17	C20	1.384419
C17	H33	1.082107
C18	C22	1.510175
C18	H34	1.092453
C18	H35	1.092116
C19	C21	1.385811
C19	H36	1.082180
C20	H37	1.082095
C20	C21	1.387923
C21	H38	1.081436
C22	H40	1.089388
C22	H39	1.089733
C22	H41	1.089405

Total SCF energy

	Value	Units
Total Energy	-1015.00323573	Eh
Nuclear Repulsion	1657.77581230	Eh
Electronic Energy	-2672.77904803	Eh
One Electron Energy	-4672.75553502	Eh
Two Electron Energy	1999.97648699	Eh
Potential Energy	-2025.69710245	Eh
Kinetic Energy	1010.69386673	Eh
Virial Ratio	2.00426377
Dispersion correction	-0.016279000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05522	8.46635	0.41113
y	13.60575	-13.00306	0.60269
z	1.52411	-1.58337	-0.05926
μ [Debye]			1.86051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00323573	Eh
Final Single Point Energy	-1015.01951473
Nuclear Repulsion	1657.7758123	Eh
Dispersion correction	-0.016279000	Eh

Report data

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