Fenoxycarb_CONF139_gas

Title:	Fenoxycarb_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351490
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_CONF139_gas
O	-1.625602	-0.368627	0.917306
O	3.400634	-0.772961	-1.285569
O	-4.222039	3.326208	0.716709
O	-5.387326	1.421903	0.371571
N	-3.261446	1.665938	-0.384351
C	-2.806593	-0.692587	0.216903
C	-3.138255	0.318556	-0.873625
C	-0.424478	-0.510337	0.318384
C	2.153077	-0.711963	-0.725699
C	-0.194214	-1.220905	-0.854951
C	0.653433	0.098196	0.963197
C	1.093875	-1.323893	-1.367200
C	1.930035	0.000631	0.446781
C	4.386757	-1.460869	-0.647444
C	-4.382167	2.080592	0.252584
C	5.687981	-1.195164	-1.060377
C	4.147321	-2.403004	0.345506
C	-5.340748	3.930557	1.361851
C	6.745093	-1.871704	-0.477381
C	5.219795	-3.068801	0.923079
C	6.519795	-2.810368	0.520541
C	-6.328354	4.513501	0.373413
H	-2.768962	-1.704070	-0.204657
H	-3.598539	-0.688952	0.965200
H	-2.376275	0.316086	-1.654536
H	-4.074322	0.018254	-1.346509
H	-0.997754	-1.713536	-1.384868
H	0.474809	0.652159	1.875538
H	1.268892	-1.878498	-2.279751
H	2.756163	0.483624	0.953009
H	-2.435709	2.235802	-0.321404
H	5.859114	-0.460658	-1.836474
H	3.138843	-2.624163	0.668821
H	-4.910007	4.717617	1.980659
H	-5.832219	3.214352	2.022443
H	7.754666	-1.658969	-0.803690
H	5.028031	-3.801952	1.695566
H	7.348565	-3.334135	0.976794
H	-7.114169	5.044466	0.911950
H	-5.845229	5.225120	-0.296153
H	-6.801897	3.736126	-0.223627

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	1.349625
O1	C6	1.410764
O2	C9	1.368785
O2	C14	1.361198
O3	C15	1.338885
O3	C18	1.425818
O4	C15	1.207631
N5	C15	1.354120
N5	C7	1.438751
N5	H31	1.005261
C6	H23	1.096461
C6	H24	1.089560
C6	C7	1.523700
C7	H25	1.091074
C7	H26	1.090881
C8	C11	1.395704
C8	C10	1.390915
C9	C12	1.381264
C9	C13	1.390053
C10	C12	1.390028
C10	H27	1.081283
C11	C13	1.380550
C11	H28	1.082196
C12	H29	1.082112
C13	H30	1.082606
C14	C17	1.389567
C14	C16	1.390790
C16	H32	1.082179
C16	C19	1.383863
C17	C20	1.388192
C17	H33	1.081883
C18	H34	1.089920
C18	H35	1.091272
C18	C22	1.514001
C19	C21	1.388416
C19	H36	1.082114
C20	C21	1.385216
C20	H37	1.082137
C21	H38	1.081369
C22	H40	1.090014
C22	H41	1.088582
C22	H39	1.090620

Total SCF energy

	Value	Units
Total Energy	-1015.00312110	Eh
Nuclear Repulsion	1657.00206343	Eh
Electronic Energy	-2672.00518452	Eh
One Electron Energy	-4671.29025613	Eh
Two Electron Energy	1999.28507161	Eh
Potential Energy	-2025.69677780	Eh
Kinetic Energy	1010.69365671	Eh
Virial Ratio	2.00426387
Dispersion correction	-0.016719441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.86318	13.00812	0.14494
y	6.59585	-6.34738	0.24847
z	1.33876	-1.39903	-0.06027
μ [Debye]			0.74704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0031211	Eh
Final Single Point Energy	-1015.01984054
Nuclear Repulsion	1657.00206343	Eh
Dispersion correction	-0.016719441	Eh

Report data

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