dmpa_CONF44_octanol

Title:	dmpa_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378465
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_CONF44_octanol
Cl	0.223535	1.106154	-2.359943
Cl	4.640249	1.724524	0.628864
S	-1.419064	-1.866824	1.936854
P	-1.560938	-1.296585	0.103869
O	-0.159092	-1.326804	-0.756319
O	-2.278736	-2.291587	-0.925387
N	-2.274766	0.163392	-0.090601
C	-2.482379	1.185480	0.936419
C	-3.711951	1.998493	0.564579
C	-1.255656	2.066286	1.121122
C	0.931384	-0.600842	-0.390600
C	1.243242	0.568595	-1.077452
C	1.778464	-1.044270	0.613688
C	-3.622063	-2.700892	-0.669692
C	2.381607	1.293564	-0.766095
C	2.921198	-0.331983	0.935682
C	3.209923	0.833004	0.243926
H	-2.680801	0.660639	1.872439
H	-2.411881	0.479022	-1.043711
H	-3.569138	2.518043	-0.386163
H	-4.595373	1.365033	0.475876
H	-3.914048	2.753458	1.324324
H	-0.389221	1.476784	1.425481
H	-1.433464	2.815343	1.894567
H	-1.004509	2.591627	0.197653
H	1.550139	-1.963872	1.135014
H	-3.715859	-3.169202	0.311619
H	-3.879968	-3.429682	-1.434425
H	-4.313791	-1.859122	-0.732507
H	2.615469	2.200189	-1.307097
H	3.578560	-0.691046	1.715478

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	1.724400
Cl2	C17	1.728820
S3	P4	1.924873
P4	N7	1.636735
P4	O6	1.601446
P4	O5	1.644995
O5	C11	1.360114
O6	C14	1.427389
N7	H19	1.013332
N7	C8	1.463741
C8	H18	1.091312
C8	C9	1.520231
C8	C10	1.521441
C9	H20	1.092812
C9	H21	1.090676
C9	H22	1.089967
C10	H25	1.091720
C10	H23	1.091264
C10	H24	1.091292
C11	C13	1.386639
C11	C12	1.391619
C12	C15	1.385062
C13	C16	1.384512
C13	H26	1.081472
C14	H27	1.091368
C14	H28	1.087413
C14	H29	1.091334
C15	C17	1.385051
C15	H30	1.081362
C16	C17	1.385310
C16	H31	1.081264

Solvation input


CPCM Dielectric	-0.01781202Eh
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	-2254.85655540	Eh
Nuclear Repulsion	1857.06562657	Eh
Electronic Energy	-4111.92218197	Eh
One Electron Energy	-6798.93460208	Eh
Two Electron Energy	2687.01242012	Eh
Potential Energy	-4504.30760493	Eh
Kinetic Energy	2249.45104953	Eh
Virial Ratio	2.00240303
Dispersion correction	-0.018019142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.81435	26.51719	-1.29715
y	3.06349	-2.12444	0.93905
z	7.27876	-7.87468	-0.59592
μ [Debye]			4.34309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.8565554	Eh
Final Single Point Energy	-2254.87457454
CPCM Dielectric	-0.01781202	Eh
Nuclear Repulsion	1857.06562657	Eh
Dispersion correction	-0.018019142	Eh

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