Fenoxycarb_CONF93_water

Title:	Fenoxycarb_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351141
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_CONF93_water
O	-2.699702	-2.102154	-0.327875
O	2.192977	0.452240	-0.378193
O	-1.775731	1.890790	0.882823
O	-3.399546	1.822729	-0.684029
N	-3.378443	0.376466	1.066697
C	-3.875906	-1.368965	-0.649768
C	-4.363922	-0.535032	0.525097
C	-1.501301	-1.447794	-0.376916
C	0.990479	-0.219352	-0.373276
C	-0.631213	-1.624449	0.695112
C	-1.110078	-0.659451	-1.453118
C	0.610626	-1.013503	0.700786
C	0.137406	-0.048364	-1.449471
C	3.344747	-0.251528	-0.138781
C	-2.888120	1.396217	0.336298
C	4.382078	0.433690	0.480592
C	3.505938	-1.576139	-0.528224
C	-1.134942	2.994395	0.228770
C	5.586712	-0.214153	0.711835
C	4.714244	-2.212834	-0.282195
C	5.757709	-1.541012	0.339960
C	-1.775635	4.318000	0.576357
H	-3.731871	-0.752716	-1.539030
H	-4.641306	-2.106016	-0.893980
H	-5.255709	0.010332	0.212586
H	-4.668067	-1.188992	1.340595
H	-0.935908	-2.233448	1.536762
H	-1.756383	-0.521222	-2.309565
H	1.270360	-1.148867	1.548611
H	0.439651	0.564462	-2.289070
H	-2.786861	0.017079	1.800961
H	4.245245	1.465900	0.777378
H	2.705522	-2.112642	-1.021271
H	-1.111920	2.834132	-0.850100
H	-0.106883	2.962755	0.586474
H	6.392523	0.322670	1.195068
H	4.836781	-3.244616	-0.584787
H	6.695946	-2.045014	0.528970
H	-1.198189	5.123517	0.121743
H	-2.797150	4.393519	0.205632
H	-1.784199	4.483793	1.653718

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	1.366293
O1	C6	1.422897
O2	C14	1.370832
O2	C9	1.377339
O3	C18	1.433994
O3	C15	1.334429
O4	C15	1.218415
N5	C15	1.346771
N5	C7	1.447525
N5	H31	1.009095
C6	H23	1.091465
C6	H24	1.090285
C6	C7	1.521155
C7	H25	1.091040
C7	H26	1.088671
C8	C11	1.390234
C8	C10	1.391943
C9	C13	1.383895
C9	C12	1.388731
C10	C12	1.383998
C10	H27	1.082633
C11	C13	1.389121
C11	H28	1.081813
C12	H29	1.082765
C13	H30	1.082513
C14	C16	1.388957
C14	C17	1.390051
C16	C19	1.387198
C16	H32	1.082711
C17	C20	1.387773
C17	H33	1.082403
C18	C22	1.511038
C18	H34	1.090951
C18	H35	1.088971
C19	H36	1.082139
C19	C21	1.388555
C20	C21	1.388251
C20	H37	1.082197
C21	H38	1.081680
C22	H41	1.090077
C22	H39	1.090401
C22	H40	1.089327

Solvation input


CPCM Dielectric	-0.03561230Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01689894	Eh
Nuclear Repulsion	1801.78186815	Eh
Electronic Energy	-2816.79876709	Eh
One Electron Energy	-4962.24975055	Eh
Two Electron Energy	2145.45098346	Eh
Potential Energy	-2025.64548850	Eh
Kinetic Energy	1010.62858956	Eh
Virial Ratio	2.00434216
Dispersion correction	-0.021207925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95285	4.12694	0.17409
y	6.29961	-6.91658	-0.61696
z	1.83645	-0.90102	0.93543
μ [Debye]			2.88243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01689894	Eh
Final Single Point Energy	-1015.03810686
CPCM Dielectric	-0.0356123	Eh
Nuclear Repulsion	1801.78186815	Eh
Dispersion correction	-0.021207925	Eh

Report data

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