Fenoxycarb_CONF318_octanol

Title:	Fenoxycarb_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351331
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_CONF318_octanol
O	-2.095509	-0.426809	-0.162991
O	2.923690	-2.670829	-0.397221
O	-3.552950	3.332505	0.903210
O	-3.824953	2.224846	-1.043643
N	-4.164048	1.214576	0.967308
C	-3.130096	-0.998096	0.612949
C	-4.359592	-0.125553	0.474640
C	-0.880565	-1.013834	-0.167464
C	1.691729	-2.074187	-0.305669
C	-0.559800	-2.167864	0.538877
C	0.099521	-0.398647	-0.948740
C	0.728856	-2.686760	0.473386
C	1.373813	-0.926869	-1.025894
C	4.058417	-1.929965	-0.240360
C	-3.840100	2.250381	0.171107
C	4.125372	-0.809467	0.580119
C	5.189108	-2.377627	-0.913562
C	-3.325211	4.568091	0.217536
C	5.331842	-0.135329	0.710009
C	6.388629	-1.698624	-0.766031
C	6.466668	-0.570903	0.040218
C	-4.616225	5.261851	-0.150790
H	-3.368013	-2.010855	0.268045
H	-2.834227	-1.064363	1.666477
H	-4.683497	-0.084201	-0.564618
H	-5.166995	-0.596733	1.037530
H	-1.289529	-2.681214	1.149908
H	-0.148735	0.495170	-1.507919
H	0.972881	-3.583500	1.029244
H	2.113496	-0.442879	-1.651805
H	-4.086983	1.340380	1.965323
H	3.253971	-0.460276	1.119457
H	5.125798	-3.254243	-1.546334
H	-2.694936	4.410891	-0.658808
H	-2.758282	5.172828	0.924425
H	5.380339	0.738084	1.347661
H	7.265576	-2.051920	-1.293245
H	7.402530	-0.038625	0.147001
H	-5.238893	5.433969	0.727579
H	-4.388762	6.233588	-0.591251
H	-5.194701	4.696226	-0.880860

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	1.349336
O1	C6	1.413797
O2	C9	1.371893
O2	C14	1.364218
O3	C15	1.337693
O3	C18	1.431323
O4	C15	1.215113
N5	H31	1.008861
N5	C7	1.441147
N5	C15	1.346020
C6	H23	1.096013
C6	C7	1.513975
C6	H24	1.096290
C7	H25	1.089349
C7	H26	1.091217
C8	C10	1.390537
C8	C11	1.396215
C9	C13	1.391450
C9	C12	1.381773
C10	C12	1.390747
C10	H27	1.081384
C11	C13	1.381590
C11	H28	1.083153
C12	H29	1.082898
C13	H30	1.083117
C14	C17	1.389987
C14	C16	1.390390
C16	C19	1.388129
C16	H32	1.082663
C17	C20	1.386240
C17	H33	1.082989
C18	H35	1.089407
C18	H34	1.090842
C18	C22	1.511186
C19	H36	1.082498
C19	C21	1.387867
C20	H37	1.082501
C20	C21	1.388482
C21	H38	1.081924
C22	H40	1.090880
C22	H41	1.089756
C22	H39	1.090354

Solvation input


CPCM Dielectric	-0.03479500Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02794649	Eh
Nuclear Repulsion	1664.02937081	Eh
Electronic Energy	-2679.05731730	Eh
One Electron Energy	-4686.81764859	Eh
Two Electron Energy	2007.76033129	Eh
Potential Energy	-2025.67068734	Eh
Kinetic Energy	1010.64274085	Eh
Virial Ratio	2.00433903
Dispersion correction	-0.016027895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02938	9.39088	-0.63849
y	11.61801	-11.53975	0.07826
z	2.71578	-0.88140	1.83438
μ [Debye]			4.94101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02794649	Eh
Final Single Point Energy	-1015.04397439
CPCM Dielectric	-0.034795	Eh
Nuclear Repulsion	1664.02937081	Eh
Dispersion correction	-0.016027895	Eh

Report data

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