Phosalone_CONF50_gas

Title:	Phosalone_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381447
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_CONF50_gas
Cl	4.871352	-2.152149	-1.064638
S	-0.654295	1.255349	2.135648
S	-3.056995	-1.010638	2.380404
P	-2.074715	0.076077	1.153204
O	0.839460	0.777733	-2.287003
O	-1.272416	-0.699338	-0.006720
O	-2.852898	1.175826	0.307585
O	-0.872531	2.225058	-2.019478
N	0.575763	1.679353	-0.288390
C	1.654832	0.821118	-0.201803
C	-0.054039	2.357736	0.795398
C	1.797642	0.276204	-1.468929
C	0.056158	1.634139	-1.567402
C	2.504075	0.460909	0.822042
C	2.769423	-0.638821	-1.783731
C	3.501515	-0.467335	0.530482
C	3.624817	-1.000985	-0.744518
C	-0.546560	-1.908336	0.256065
C	-4.119449	0.919679	-0.322472
C	-0.467435	-2.704612	-1.023292
C	-3.985521	0.129492	-1.604109
H	0.651700	3.024756	1.293542
H	-0.873883	2.954287	0.403937
H	2.402786	0.858103	1.821889
H	2.867021	-1.055968	-2.775786
H	4.185168	-0.777647	1.307694
H	0.450137	-1.647634	0.621276
H	-1.053241	-2.480268	1.037266
H	-4.777678	0.415843	0.389658
H	-4.529983	1.908274	-0.520244
H	0.004342	-2.135507	-1.823177
H	0.128151	-3.601845	-0.854911
H	-1.457072	-3.014011	-1.357896
H	-4.953458	0.097009	-2.105074
H	-3.267827	0.594819	-2.277955
H	-3.674877	-0.898105	-1.420508

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	1.726703
S2	C11	1.836256
S2	P4	2.091285
S3	P4	1.910980
P4	O6	1.609464
P4	O7	1.590625
O5	C12	1.356056
O5	C13	1.365584
O6	C18	1.434433
O7	C19	1.437614
O8	C13	1.189967
N9	C11	1.425290
N9	C10	1.381468
N9	C13	1.381269
C10	C14	1.378123
C10	C12	1.386699
C11	H22	1.091389
C11	H23	1.086857
C12	C15	1.371397
C14	C16	1.393388
C14	H24	1.080609
C15	H25	1.080606
C15	C17	1.393853
C16	C17	1.387664
C16	H26	1.080617
C18	H28	1.092752
C18	C20	1.508997
C18	H27	1.093046
C19	C21	1.511597
C19	H30	1.088564
C19	H29	1.092815
C20	H33	1.089527
C20	H32	1.090001
C20	H31	1.089160
C21	H35	1.088890
C21	H34	1.090378
C21	H36	1.089112

Total SCF energy

	Value	Units
Total Energy	-2420.14040989	Eh
Nuclear Repulsion	2512.65690493	Eh
Electronic Energy	-4932.79731482	Eh
One Electron Energy	-8330.67269812	Eh
Two Electron Energy	3397.87538330	Eh
Potential Energy	-4834.16079270	Eh
Kinetic Energy	2414.02038281	Eh
Virial Ratio	2.00253520
Dispersion correction	-0.023960167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.60676	18.28353	0.67677
y	-2.71552	2.87744	0.16193
z	-5.42495	5.31470	-0.11025
μ [Debye]			1.79082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14040989	Eh
Final Single Point Energy	-2420.16437006
Nuclear Repulsion	2512.65690493	Eh
Dispersion correction	-0.023960167	Eh

Report data

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