bifenox_CONF6_water

Title:	bifenox_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365135
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF6_water
Cl	-2.449479	1.753786	2.283964
Cl	-5.504393	-1.502690	-0.705569
O	-0.739993	1.832794	-0.065874
O	3.104891	-2.044288	1.182913
O	2.074695	-2.687995	-0.701486
O	4.745078	-0.991993	-0.816959
O	5.387562	1.019127	-0.498795
N	4.525380	0.176127	-0.577314
C	2.171808	-0.379210	-0.143952
C	0.523049	1.362465	-0.178155
C	3.151582	0.578021	-0.390491
C	0.850109	0.016482	-0.042843
C	1.509970	2.314753	-0.407807
C	2.825552	1.920929	-0.514644
C	-1.813561	0.999873	-0.221215
C	2.462505	-1.834539	0.054274
C	-2.732412	0.903283	0.815620
C	-2.032814	0.313401	-1.404683
C	-3.879895	0.139630	0.670630
C	-3.165040	-0.467285	-1.556646
C	-4.079614	-0.543351	-0.517151
C	3.488564	-3.390472	1.486786
H	0.089001	-0.723745	0.167737
H	1.243302	3.357348	-0.514883
H	3.585551	2.660487	-0.720906
H	-1.321071	0.392796	-2.216990
H	-4.596801	0.077099	1.477956
H	-3.330850	-1.001446	-2.481701
H	4.036192	-3.336623	2.422716
H	4.135856	-3.798191	0.710789
H	2.616167	-4.030504	1.613096

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.720302
Cl2	C21	1.727955
O3	C10	1.352439
O3	C15	1.367639
O4	C22	1.432395
O4	C16	1.315477
O5	C16	1.204142
O6	N8	1.212519
O7	N8	1.208376
N8	C11	1.443517
C9	C11	1.391772
C9	C16	1.497258
C9	C12	1.383359
C10	C12	1.391743
C10	C13	1.390541
C11	C14	1.387484
C12	H23	1.082389
C13	H24	1.081472
C13	C14	1.377413
C14	H25	1.080319
C15	C18	1.385609
C15	C17	1.388756
C17	C19	1.385967
C18	H26	1.082924
C18	C20	1.383654
C19	C21	1.384621
C19	H27	1.081499
C20	C21	1.386644
C20	H28	1.080994
C22	H29	1.085708
C22	H31	1.089345
C22	H30	1.089676

Solvation input


CPCM Dielectric	-0.03326888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.20334193	Eh
Nuclear Repulsion	1987.69891328	Eh
Electronic Energy	-3877.90225521	Eh
One Electron Energy	-6544.73288064	Eh
Two Electron Energy	2666.83062543	Eh
Potential Energy	-3775.32817592	Eh
Kinetic Energy	1885.12483399	Eh
Virial Ratio	2.00269399
Dispersion correction	-0.015155918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76273	-18.16817	-1.40544
y	-6.08152	6.79861	0.71709
z	-1.80283	2.23602	0.43319
μ [Debye]			4.15888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20334193	Eh
Final Single Point Energy	-1890.21849785
CPCM Dielectric	-0.03326888	Eh
Nuclear Repulsion	1987.69891328	Eh
Dispersion correction	-0.015155918	Eh

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