Phosalone_CONF4_octanol

Title:	Phosalone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381376
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_CONF4_octanol
Cl	5.620850	-0.911586	0.542354
S	-1.337105	-0.644124	-1.780213
S	-0.800610	-0.502878	1.622077
P	-2.072711	-0.532933	0.174052
O	1.457996	2.092542	0.766251
O	-3.080188	-1.771367	0.161569
O	-3.040309	0.725919	0.050583
O	-0.556397	2.937555	0.222518
N	0.476015	1.278501	-1.029583
C	1.665874	0.588203	-0.877530
C	-0.551630	1.000219	-1.978156
C	2.262269	1.121914	0.252469
C	0.340489	2.173261	-0.000903
C	2.273966	-0.421927	-1.590625
C	3.475106	0.700291	0.733791
C	3.506696	-0.874151	-1.127029
C	4.084468	-0.319956	0.006755
C	-2.761916	-3.059837	0.727139
C	-3.581190	1.390219	1.214551
C	-1.758065	-3.823957	-0.100216
C	-4.322755	2.611851	0.743516
H	-1.305194	1.781902	-1.931561
H	-0.141870	0.986350	-2.988111
H	1.830832	-0.857187	-2.475262
H	3.924489	1.129572	1.618638
H	4.014406	-1.665611	-1.660407
H	-2.409090	-2.928223	1.751457
H	-3.714940	-3.584801	0.764549
H	-4.246471	0.702789	1.740488
H	-2.767723	1.660010	1.889125
H	-2.098316	-3.958272	-1.127247
H	-0.780791	-3.339514	-0.113807
H	-1.622377	-4.814323	0.336509
H	-4.740412	3.128677	1.607727
H	-3.659006	3.305415	0.227224
H	-5.146585	2.353232	0.078786

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	1.731289
S2	P4	2.091084
S2	C11	1.833035
S3	P4	1.927672
P4	O6	1.596523
P4	O7	1.592545
O5	C12	1.361229
O5	C13	1.357889
O6	C18	1.442679
O7	C19	1.445223
O8	C13	1.199361
N9	C13	1.370090
N9	C11	1.425933
N9	C10	1.383978
C10	C14	1.377913
C10	C12	1.384714
C11	H23	1.090002
C11	H22	1.086765
C12	C15	1.371281
C14	C16	1.392498
C14	H24	1.080926
C15	H25	1.081287
C15	C17	1.393129
C16	H26	1.081051
C16	C17	1.387955
C18	H27	1.091346
C18	H28	1.088688
C18	C20	1.508679
C19	H29	1.091682
C19	C21	1.504718
C19	H30	1.090672
C20	H31	1.090231
C20	H33	1.090855
C20	H32	1.090841
C21	H34	1.090141
C21	H35	1.090023
C21	H36	1.089700

Solvation input


CPCM Dielectric	-0.02766815Eh
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	-2420.16410642	Eh
Nuclear Repulsion	2470.27407804	Eh
Electronic Energy	-4890.43818446	Eh
One Electron Energy	-8247.52572580	Eh
Two Electron Energy	3357.08754135	Eh
Potential Energy	-4834.15256558	Eh
Kinetic Energy	2413.98845917	Eh
Virial Ratio	2.00255828
Dispersion correction	-0.020881894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.87324	27.13903	-0.73422
y	-4.01918	2.83072	-1.18847
z	-1.13385	-0.37373	-1.50758
μ [Debye]			5.22421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16410642	Eh
Final Single Point Energy	-2420.18498831
CPCM Dielectric	-0.02766815	Eh
Nuclear Repulsion	2470.27407804	Eh
Dispersion correction	-0.020881894	Eh

Report data

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