dmpa_CONF27_octanol

Title:	dmpa_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378473
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl2NO2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
dmpa_CONF27_octanol
Cl	0.464392	1.858217	-1.570544
Cl	5.267016	-0.213966	-0.364430
S	-1.505574	-2.286268	1.687317
P	-1.581681	-0.739080	0.541137
O	-0.437306	0.403190	0.807202
O	-1.259205	-0.991855	-1.009368
N	-2.982721	0.089392	0.641174
C	-3.311844	1.338028	-0.052007
C	-3.127703	2.540299	0.862462
C	-4.732274	1.253216	-0.587660
C	0.881156	0.209018	0.522532
C	1.446484	0.860741	-0.568500
C	1.682831	-0.577103	1.335291
C	-1.928215	-2.033682	-1.720468
C	2.798020	0.738052	-0.845629
C	3.034499	-0.715267	1.067053
C	3.578921	-0.057064	-0.023242
H	-2.629356	1.431875	-0.898815
H	-3.575389	-0.144689	1.426502
H	-3.375823	3.464352	0.338474
H	-3.778813	2.468450	1.736457
H	-2.099052	2.622555	1.213256
H	-5.450675	1.127971	0.225784
H	-4.848504	0.414517	-1.274708
H	-4.995723	2.166086	-1.122891
H	1.251043	-1.072347	2.194329
H	-2.974516	-1.779021	-1.896262
H	-1.874882	-2.981659	-1.182895
H	-1.421452	-2.139408	-2.676940
H	3.228471	1.253687	-1.693050
H	3.650932	-1.328899	1.709337

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	C12	1.721498
Cl2	C17	1.729362
S3	P4	1.926995
P4	O6	1.603731
P4	O5	1.638647
P4	N7	1.630732
O5	C11	1.362748
O6	C14	1.427810
N7	H19	1.011330
N7	C8	1.465576
C8	C10	1.520440
C8	H18	1.091641
C8	C9	1.521715
C9	H20	1.090872
C9	H22	1.089929
C9	H21	1.092233
C10	H25	1.090509
C10	H23	1.092464
C10	H24	1.090395
C11	C12	1.390931
C11	C13	1.386090
C12	C15	1.385100
C13	H26	1.081505
C13	C16	1.384936
C14	H28	1.091096
C14	H27	1.091101
C14	H29	1.087578
C15	H30	1.081337
C15	C17	1.385040
C16	H31	1.081232
C16	C17	1.385052

Solvation input


CPCM Dielectric	-0.01692131Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2254.85852288	Eh
Nuclear Repulsion	1837.54873739	Eh
Electronic Energy	-4092.40726026	Eh
One Electron Energy	-6760.20675373	Eh
Two Electron Energy	2667.79949347	Eh
Potential Energy	-4504.30736382	Eh
Kinetic Energy	2249.44884094	Eh
Virial Ratio	2.00240489
Dispersion correction	-0.016825363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.74269	32.33448	-1.40821
y	3.60770	-2.86290	0.74480
z	0.09994	-0.86811	-0.76817
μ [Debye]			4.49537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.85852288	Eh
Final Single Point Energy	-2254.87534824
CPCM Dielectric	-0.01692131	Eh
Nuclear Repulsion	1837.54873739	Eh
Dispersion correction	-0.016825363	Eh

Report data

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