Phosalone_CONF58_gas

Title:	Phosalone_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381446
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_CONF58_gas
Cl	4.823822	0.518369	2.279008
S	-2.126596	0.381956	-1.169993
S	-1.056223	-2.845738	-1.007187
P	-1.826052	-1.371775	-0.050502
O	1.460780	3.011470	-0.690352
O	-3.301084	-1.546976	0.543801
O	-0.969624	-0.967937	1.229318
O	-0.259612	3.319842	-2.126351
N	0.461550	1.214955	-1.497536
C	1.439013	0.768656	-0.621465
C	-0.568950	0.462293	-2.129934
C	2.051973	1.917787	-0.143517
C	0.460960	2.593396	-1.517285
C	1.864806	-0.478801	-0.219058
C	3.094455	1.894039	0.748502
C	2.921247	-0.531527	0.685505
C	3.517808	0.630374	1.154464
C	-4.263204	-2.454873	-0.015031
C	-1.317032	0.104442	2.117662
C	-4.845281	-1.963397	-1.320417
C	-0.118420	0.411793	2.981244
H	-0.836436	0.943612	-3.068249
H	-0.230677	-0.552146	-2.342130
H	1.394955	-1.390215	-0.563169
H	3.561008	2.798385	1.111707
H	3.276945	-1.491985	1.029531
H	-3.800337	-3.435753	-0.142285
H	-5.035578	-2.540824	0.747973
H	-1.610599	0.985026	1.539076
H	-2.171826	-0.199419	2.725507
H	-5.639807	-2.640665	-1.634784
H	-5.272968	-0.966431	-1.220444
H	-4.097433	-1.941178	-2.112260
H	0.196452	-0.461697	3.550642
H	0.726711	0.756709	2.386782
H	-0.376692	1.199505	3.688888

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	1.727083
S2	C11	1.831448
S2	P4	2.102180
S3	P4	1.918450
P4	O7	1.592009
P4	O6	1.599878
O5	C12	1.358190
O5	C13	1.363174
O6	C18	1.436052
O7	C19	1.435216
O8	C13	1.190760
N9	C10	1.386404
N9	C13	1.378583
N9	C11	1.424204
C10	C12	1.387320
C10	C14	1.378180
C11	H22	1.087958
C11	H23	1.090203
C12	C15	1.372236
C14	C16	1.391791
C14	H24	1.081595
C15	C17	1.393155
C15	H25	1.080477
C16	C17	1.387740
C16	H26	1.080442
C18	H27	1.092046
C18	H28	1.089093
C18	C20	1.511421
C19	H29	1.093788
C19	H30	1.092007
C19	C21	1.508943
C20	H33	1.089397
C20	H31	1.090317
C20	H32	1.089427
C21	H34	1.089194
C21	H35	1.089311
C21	H36	1.089933

Total SCF energy

	Value	Units
Total Energy	-2420.14243608	Eh
Nuclear Repulsion	2461.66921945	Eh
Electronic Energy	-4881.81165552	Eh
One Electron Energy	-8228.54219757	Eh
Two Electron Energy	3346.73054205	Eh
Potential Energy	-4834.17600242	Eh
Kinetic Energy	2414.03356635	Eh
Virial Ratio	2.00253057
Dispersion correction	-0.022019164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49778	22.62757	-0.87022
y	-7.92158	7.22812	-0.69346
z	2.42908	-1.85394	0.57515
μ [Debye]			3.18381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14243608	Eh
Final Single Point Energy	-2420.16445524
Nuclear Repulsion	2461.66921945	Eh
Dispersion correction	-0.022019164	Eh

Report data

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