Fenoxycarb_CONF84_gas

Title:	Fenoxycarb_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351432
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_CONF84_gas
O	-2.680048	-2.160683	-0.683548
O	2.089474	0.303822	0.546141
O	-1.783437	2.030393	-0.092631
O	-3.420608	1.235891	1.246869
N	-3.308310	0.687428	-0.954483
C	-3.866013	-1.605678	-0.145480
C	-4.304678	-0.352625	-0.896842
C	-1.496628	-1.588588	-0.335068
C	0.949582	-0.385174	0.233431
C	-0.579325	-1.336194	-1.350751
C	-1.157620	-1.273122	0.975572
C	0.635196	-0.733862	-1.073498
C	0.062381	-0.676219	1.255079
C	3.297610	-0.144199	0.105118
C	-2.879460	1.314848	0.169927
C	3.583119	-1.492333	-0.074722
C	4.276203	0.815519	-0.121232
C	-1.153495	2.697840	0.997751
C	4.852429	-1.868554	-0.487680
C	5.541133	0.423203	-0.526552
C	5.836182	-0.918808	-0.717126
C	-1.765716	4.054619	1.270152
H	-4.636903	-2.370952	-0.250291
H	-3.770562	-1.386861	0.919972
H	-4.559386	-0.610370	-1.925186
H	-5.215373	0.027948	-0.429617
H	-0.833248	-1.600826	-2.369496
H	-1.834316	-1.482067	1.792689
H	1.326862	-0.520770	-1.878634
H	0.319388	-0.421651	2.275117
H	-2.685163	0.695974	-1.743699
H	2.827031	-2.244414	0.109585
H	4.039097	1.860974	0.025288
H	-0.110543	2.795676	0.697028
H	-1.183855	2.072833	1.891495
H	5.071804	-2.919062	-0.624608
H	6.298859	1.175473	-0.701434
H	6.823289	-1.221373	-1.038720
H	-1.744033	4.685719	0.381830
H	-2.795875	3.965745	1.611179
H	-1.197760	4.561023	2.051402

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	1.359858
O1	C6	1.415649
O2	C14	1.361917
O2	C9	1.368158
O3	C18	1.425218
O3	C15	1.334994
O4	C15	1.207841
N5	C15	1.357154
N5	H31	1.005608
N5	C7	1.441451
C6	H23	1.091284
C6	H24	1.091870
C6	C7	1.525488
C7	H26	1.092017
C7	H25	1.090321
C8	C11	1.390044
C8	C10	1.391675
C9	C13	1.384051
C9	C12	1.388699
C10	C12	1.383739
C10	H27	1.082750
C11	H28	1.081321
C11	C13	1.386658
C12	H29	1.082614
C13	H30	1.082282
C14	C17	1.389222
C14	C16	1.389721
C16	C19	1.386804
C16	H32	1.082249
C17	C20	1.385007
C17	H33	1.081972
C18	H34	1.089842
C18	H35	1.091024
C18	C22	1.513230
C19	H36	1.081870
C19	C21	1.386518
C20	H37	1.081962
C20	C21	1.387215
C21	H38	1.081364
C22	H41	1.090583
C22	H40	1.088773
C22	H39	1.089896

Total SCF energy

	Value	Units
Total Energy	-1014.99912620	Eh
Nuclear Repulsion	1808.04039382	Eh
Electronic Energy	-2823.03952002	Eh
One Electron Energy	-4973.72101949	Eh
Two Electron Energy	2150.68149947	Eh
Potential Energy	-2025.70502531	Eh
Kinetic Energy	1010.70589911	Eh
Virial Ratio	2.00424775
Dispersion correction	-0.021408260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67616	3.80833	0.13218
y	6.50660	-6.55314	-0.04654
z	1.04977	-1.68925	-0.63948
μ [Debye]			1.66399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.9991262	Eh
Final Single Point Energy	-1015.02053446
Nuclear Repulsion	1808.04039382	Eh
Dispersion correction	-0.021408260	Eh

Report data

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