dmpa_CONF16_octanol

Title:	dmpa_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378479
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_CONF16_octanol
Cl	0.955529	2.769988	0.055657
Cl	5.342385	-0.303270	-0.320009
S	-1.277784	-1.631044	2.146517
P	-1.634093	-0.751009	0.474669
O	-0.478816	0.288509	-0.042765
O	-1.676581	-1.672296	-0.839432
N	-2.998729	0.143921	0.457213
C	-3.476530	0.958375	-0.664431
C	-3.222119	2.436030	-0.407501
C	-4.950659	0.675830	-0.906022
C	0.859036	0.076824	-0.089700
C	1.674242	1.207374	-0.062903
C	1.453868	-1.174474	-0.181583
C	-2.567448	-2.788075	-0.885093
C	3.052012	1.100527	-0.138511
C	2.832352	-1.295355	-0.246951
C	3.621585	-0.158699	-0.226926
H	-2.918418	0.654638	-1.552532
H	-3.364429	0.396789	1.366202
H	-3.762308	2.775677	0.479306
H	-2.161964	2.637962	-0.255750
H	-3.560009	3.038034	-1.251888
H	-5.318917	1.254773	-1.753756
H	-5.549598	0.946265	-0.033448
H	-5.121159	-0.379848	-1.119611
H	0.855625	-2.073862	-0.214380
H	-3.606606	-2.473330	-0.778121
H	-2.329670	-3.513938	-0.106289
H	-2.437355	-3.254951	-1.858455
H	3.666656	1.990189	-0.123632
H	3.276952	-2.278370	-0.317635

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	1.724055
Cl2	C17	1.729369
S3	P4	1.922627
P4	O6	1.605440
P4	O5	1.637987
P4	N7	1.632004
O5	C11	1.355309
O6	C14	1.428528
N7	H19	1.011899
N7	C8	1.466190
C8	H18	1.092002
C8	C9	1.521250
C8	C10	1.520281
C9	H21	1.089832
C9	H20	1.092516
C9	H22	1.090673
C10	H23	1.090615
C10	H24	1.092359
C10	H25	1.090480
C11	C12	1.394067
C11	C13	1.388530
C12	C15	1.383974
C13	H26	1.080680
C13	C16	1.385317
C14	H27	1.091035
C14	H29	1.087350
C14	H28	1.090849
C15	C17	1.384876
C15	H30	1.081438
C16	H31	1.081196
C16	C17	1.383935

Solvation input


CPCM Dielectric	-0.01836805Eh
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	-2254.85851155	Eh
Nuclear Repulsion	1812.18612307	Eh
Electronic Energy	-4067.04463463	Eh
One Electron Energy	-6709.31718049	Eh
Two Electron Energy	2642.27254586	Eh
Potential Energy	-4504.29736953	Eh
Kinetic Energy	2249.43885798	Eh
Virial Ratio	2.00240934
Dispersion correction	-0.016416264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.76085	35.82156	-1.93929
y	-2.99565	2.91148	-0.08417
z	-7.59579	6.22213	-1.37366
μ [Debye]			6.04438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.85851155	Eh
Final Single Point Energy	-2254.87492782
CPCM Dielectric	-0.01836805	Eh
Nuclear Repulsion	1812.18612307	Eh
Dispersion correction	-0.016416264	Eh

Report data

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