dmpa_CONF33_octanol

Title:	dmpa_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378468
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_CONF33_octanol
Cl	0.633541	0.337887	-2.707032
Cl	4.520492	1.776348	0.712689
S	-1.742535	-2.555297	1.821380
P	-1.823036	-1.159912	0.499123
O	-0.485611	-1.026484	-0.448093
O	-2.887221	-1.365289	-0.676766
N	-2.091575	0.335143	1.085573
C	-2.287219	1.551834	0.292948
C	-1.438675	2.675110	0.868445
C	-3.761468	1.923529	0.234773
C	0.657147	-0.380677	-0.110875
C	1.316657	0.310162	-1.125123
C	1.201818	-0.387020	1.165210
C	-2.859182	-2.524372	-1.513340
C	2.507072	0.972684	-0.881383
C	2.386311	0.282876	1.425750
C	3.032028	0.952914	0.400341
H	-1.937508	1.343185	-0.720821
H	-2.356872	0.389354	2.060021
H	-1.731940	2.899561	1.896670
H	-0.380025	2.412855	0.866718
H	-1.560799	3.586581	0.282754
H	-4.151698	2.125988	1.234661
H	-4.355593	1.121363	-0.203447
H	-3.910854	2.819557	-0.368621
H	0.712054	-0.929196	1.964024
H	-2.057270	-2.456036	-2.249178
H	-3.814568	-2.564658	-2.031129
H	-2.736108	-3.436132	-0.926577
H	3.009701	1.498810	-1.681409
H	2.799373	0.270012	2.424869

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	1.723326
Cl2	C17	1.729488
S3	P4	1.924043
P4	N7	1.628259
P4	O6	1.599182
P4	O5	1.644301
O5	C11	1.355241
O6	C14	1.429726
N7	H19	1.011370
N7	C8	1.465219
C8	C10	1.521497
C8	H18	1.092502
C8	C9	1.520846
C9	H20	1.092533
C9	H21	1.090651
C9	H22	1.090288
C10	H23	1.092266
C10	H25	1.090535
C10	H24	1.090180
C11	C13	1.387480
C11	C12	1.393166
C12	C15	1.383991
C13	C16	1.385520
C13	H26	1.082556
C14	H29	1.091212
C14	H27	1.090500
C14	H28	1.087424
C15	C17	1.385203
C15	H30	1.081428
C16	H31	1.081214
C16	C17	1.384689

Solvation input


CPCM Dielectric	-0.01715517Eh
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	-2254.85799727	Eh
Nuclear Repulsion	1846.26169010	Eh
Electronic Energy	-4101.11968737	Eh
One Electron Energy	-6777.00527207	Eh
Two Electron Energy	2675.88558470	Eh
Potential Energy	-4504.29981437	Eh
Kinetic Energy	2249.44181710	Eh
Virial Ratio	2.00240779
Dispersion correction	-0.017755329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57743	24.85549	-0.72194
y	6.84192	-5.52717	1.31475
z	4.19273	-4.55280	-0.36006
μ [Debye]			3.92081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.85799727	Eh
Final Single Point Energy	-2254.8757526
CPCM Dielectric	-0.01715517	Eh
Nuclear Repulsion	1846.2616901	Eh
Dispersion correction	-0.017755329	Eh

Report data

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