dmpa_CONF34_octanol

Title:	dmpa_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378467
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_CONF34_octanol
Cl	0.585074	0.423878	-2.692898
Cl	4.543972	1.744889	0.691682
S	-1.741036	-2.570679	1.799635
P	-1.808552	-1.170756	0.480858
O	-0.470320	-1.046152	-0.465962
O	-2.876724	-1.365767	-0.694470
N	-2.062172	0.323443	1.075233
C	-2.240041	1.553703	0.298532
C	-1.380890	2.657147	0.895219
C	-3.709382	1.943106	0.239557
C	0.673007	-0.399577	-0.129545
C	1.304635	0.336165	-1.129432
C	1.245189	-0.451174	1.133366
C	-2.888659	-2.545988	-1.501552
C	2.496789	0.996230	-0.886475
C	2.431486	0.215604	1.393874
C	3.050926	0.928413	0.381151
H	-1.888876	1.355727	-0.716732
H	-2.328844	0.371030	2.049545
H	-0.324131	2.387561	0.883718
H	-1.498538	3.582778	0.330779
H	-1.668554	2.860625	1.929317
H	-4.105029	2.125763	1.241188
H	-4.309169	1.158875	-0.222956
H	-3.843952	2.855589	-0.342704
H	0.776862	-1.027141	1.921287
H	-2.095052	-2.516038	-2.248703
H	-3.851477	-2.575827	-2.006037
H	-2.779434	-3.445333	-0.893520
H	2.977978	1.557154	-1.675966
H	2.866794	0.165671	2.382349

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	1.723336
Cl2	C17	1.729812
S3	P4	1.924452
P4	N7	1.627954
P4	O6	1.600130
P4	O5	1.644037
O5	C11	1.355888
O6	C14	1.429841
N7	H19	1.011268
N7	C8	1.465756
C8	C10	1.521209
C8	H18	1.092370
C8	C9	1.520449
C9	H22	1.092480
C9	H20	1.090664
C9	H21	1.090517
C10	H23	1.092321
C10	H25	1.090762
C10	H24	1.090266
C11	C13	1.387443
C11	C12	1.392855
C12	C15	1.384177
C13	C16	1.385553
C13	H26	1.082538
C14	H29	1.091079
C14	H27	1.090387
C14	H28	1.087389
C15	C17	1.385115
C15	H30	1.081423
C16	H31	1.081235
C16	C17	1.384706

Solvation input


CPCM Dielectric	-0.01712538Eh
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	-2254.85788584	Eh
Nuclear Repulsion	1847.26535366	Eh
Electronic Energy	-4102.12323949	Eh
One Electron Energy	-6779.03137498	Eh
Two Electron Energy	2676.90813548	Eh
Potential Energy	-4504.29664570	Eh
Kinetic Energy	2249.43875986	Eh
Virial Ratio	2.00240910
Dispersion correction	-0.017788786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.28952	24.59820	-0.69132
y	6.60811	-5.31402	1.29408
z	4.38395	-4.72245	-0.33850
μ [Debye]			3.82721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.85788584	Eh
Final Single Point Energy	-2254.87567462
CPCM Dielectric	-0.01712538	Eh
Nuclear Repulsion	1847.26535366	Eh
Dispersion correction	-0.017788786	Eh

Report data

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