Phosalone_CONF85_gas

Title:	Phosalone_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381443
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_CONF85_gas
Cl	4.810347	-2.260672	0.042845
S	-2.033009	1.579422	-0.541375
S	-1.757201	-0.070208	2.442313
P	-2.127337	-0.192193	0.553448
O	2.087486	1.453022	-2.221709
O	-1.173570	-1.142896	-0.302224
O	-3.586084	-0.714380	0.159518
O	0.484278	3.028592	-2.489201
N	0.693950	1.799744	-0.543914
C	1.549301	0.784987	-0.148569
C	-0.475727	2.285594	0.109601
C	2.412665	0.598531	-1.218922
C	1.015047	2.195957	-1.824747
C	1.689578	0.047189	1.006735
C	3.428363	-0.323813	-1.208462
C	2.715471	-0.893754	1.045584
C	3.559737	-1.072503	-0.041206
C	-0.754190	-2.424458	0.193951
C	-4.732478	-0.525464	1.002413
C	0.235632	-3.003213	-0.785856
C	-5.221206	0.905034	1.017131
H	-0.415846	2.099077	1.181720
H	-0.564585	3.358077	-0.053026
H	1.021863	0.164580	1.849492
H	4.088850	-0.459639	-2.052887
H	2.853549	-1.494135	1.933526
H	-0.302544	-2.299797	1.180774
H	-1.625976	-3.074712	0.302280
H	-5.489439	-1.190808	0.589602
H	-4.498371	-0.863324	2.014456
H	-0.214232	-3.155912	-1.766158
H	1.103489	-2.354588	-0.897723
H	0.585706	-3.968627	-0.420389
H	-4.504303	1.571016	1.496103
H	-5.417698	1.273137	0.010839
H	-6.151572	0.959784	1.582644

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	1.727089
S2	C11	1.829638
S2	P4	2.084743
S3	P4	1.928650
P4	O6	1.595519
P4	O7	1.598688
O5	C12	1.357011
O5	C13	1.363692
O6	C18	1.436826
O7	C19	1.435403
O8	C13	1.190166
N9	C10	1.384794
N9	C13	1.378630
N9	C11	1.425229
C10	C14	1.377952
C10	C12	1.387739
C11	H23	1.088376
C11	H22	1.089869
C12	C15	1.372031
C14	H24	1.081602
C14	C16	1.392602
C15	C17	1.392940
C15	H25	1.080623
C16	C17	1.387750
C16	H26	1.080724
C18	H28	1.092967
C18	H27	1.092403
C18	C20	1.508220
C19	H30	1.092331
C19	H29	1.089076
C19	C21	1.511753
C20	H31	1.089351
C20	H32	1.089222
C20	H33	1.090019
C21	H34	1.089448
C21	H36	1.090130
C21	H35	1.089373

Total SCF energy

	Value	Units
Total Energy	-2420.14267901	Eh
Nuclear Repulsion	2469.52649719	Eh
Electronic Energy	-4889.66917620	Eh
One Electron Energy	-8244.33457653	Eh
Two Electron Energy	3354.66540033	Eh
Potential Energy	-4834.18245338	Eh
Kinetic Energy	2414.03977438	Eh
Virial Ratio	2.00252809
Dispersion correction	-0.022205301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.90409	22.15834	-0.74575
y	-5.73300	4.91572	-0.81728
z	6.12617	-5.20167	0.92450
μ [Debye]			3.66476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14267901	Eh
Final Single Point Energy	-2420.16488431
Nuclear Repulsion	2469.52649719	Eh
Dispersion correction	-0.022205301	Eh

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