Phosalone_CONF168_octanol

Title:	Phosalone_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381411
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF168_octanol
Cl	4.984310	-2.112602	0.475995
S	-1.986893	1.216876	-0.659777
S	-1.647715	0.554835	2.669480
P	-2.104909	-0.146816	0.936334
O	2.139573	1.047308	-2.409819
O	-1.238355	-1.424693	0.565354
O	-3.597997	-0.676948	0.729193
O	0.452252	2.430819	-2.974655
N	0.718219	1.620294	-0.824157
C	1.624461	0.739741	-0.250245
C	-0.471501	2.163919	-0.252870
C	2.506123	0.404701	-1.265320
C	1.025236	1.777520	-2.148502
C	1.769424	0.205395	1.012140
C	3.556300	-0.461858	-1.099859
C	2.824829	-0.679366	1.213972
C	3.690706	-1.000637	0.177719
C	-1.394256	-2.179017	-0.660855
C	-4.750933	0.134419	1.039199
C	-0.155178	-2.067465	-1.510540
C	-5.898685	-0.778684	1.378879
H	-0.369992	2.241762	0.829042
H	-0.638763	3.165830	-0.643834
H	1.094447	0.444729	1.822242
H	4.228588	-0.711342	-1.909124
H	2.963588	-1.119516	2.191760
H	-1.569311	-3.209370	-0.352222
H	-2.274274	-1.850415	-1.216918
H	-4.522803	0.797560	1.876864
H	-4.984253	0.752755	0.170602
H	0.744564	-2.326576	-0.951479
H	-0.239660	-2.763771	-2.346072
H	-0.040009	-1.067887	-1.928050
H	-5.686387	-1.374982	2.266371
H	-6.783336	-0.175313	1.584089
H	-6.137820	-1.449760	0.553532

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	C17	1.731718
S2	P4	2.102654
S2	C11	1.832724
S3	P4	1.924873
P4	O6	1.587927
P4	O7	1.597892
O5	C12	1.362784
O5	C13	1.357661
O6	C18	1.448067
O7	C19	1.443496
O8	C13	1.199016
N9	C10	1.387812
N9	C13	1.368528
N9	C11	1.427351
C10	C14	1.378461
C10	C12	1.385625
C11	H22	1.089448
C11	H23	1.088419
C12	C15	1.371559
C14	H24	1.081268
C14	C16	1.391912
C15	C17	1.393037
C15	H25	1.081260
C16	C17	1.388084
C16	H26	1.081229
C18	H27	1.089737
C18	H28	1.091612
C18	C20	1.506560
C19	H29	1.092466
C19	H30	1.091439
C19	C21	1.505481
C20	H32	1.090914
C20	H31	1.090515
C20	H33	1.089374
C21	H34	1.090084
C21	H35	1.090310
C21	H36	1.090287

Solvation input


CPCM Dielectric	-0.02653252Eh
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	-2420.16537681	Eh
Nuclear Repulsion	2447.29826148	Eh
Electronic Energy	-4867.46363829	Eh
One Electron Energy	-8199.69630186	Eh
Two Electron Energy	3332.23266357	Eh
Potential Energy	-4834.11287879	Eh
Kinetic Energy	2413.94750197	Eh
Virial Ratio	2.00257581
Dispersion correction	-0.021909426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.34510	26.15444	-1.19066
y	-4.92368	4.33582	-0.58786
z	0.00650	0.19441	0.20091
μ [Debye]			3.41360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16537681	Eh
Final Single Point Energy	-2420.18728624
CPCM Dielectric	-0.02653252	Eh
Nuclear Repulsion	2447.29826148	Eh
Dispersion correction	-0.021909426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License