Phosalone_CONF65_gas

Title:	Phosalone_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381445
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_CONF65_gas
Cl	5.237305	-2.103969	-0.628326
S	-0.706892	0.981761	2.161464
S	-3.169420	-1.232000	2.080127
P	-2.120168	-0.045179	1.012170
O	1.222014	0.737289	-2.099856
O	-1.294600	-0.720940	-0.192232
O	-2.843241	1.158600	0.262893
O	-0.561797	2.112602	-1.928464
N	0.749361	1.543779	-0.099434
C	1.849821	0.722295	0.049929
C	0.008519	2.160258	0.950104
C	2.125083	0.236715	-1.219639
C	0.345142	1.535262	-1.419652
C	2.618328	0.350231	1.131806
C	3.155268	-0.630722	-1.479681
C	3.673011	-0.528813	0.896214
C	3.927818	-1.005889	-0.381433
C	-0.559784	-1.937529	0.000721
C	-4.114125	1.009757	-0.391040
C	-0.351068	-2.588710	-1.344669
C	-4.004941	0.286342	-1.713118
H	0.657086	2.801551	1.549399
H	-0.774412	2.774901	0.513589
H	2.413343	0.701577	2.132902
H	3.357319	-1.003045	-2.473662
H	4.297015	-0.847185	1.718921
H	0.395889	-1.702705	0.477696
H	-1.114853	-2.600124	0.669496
H	-4.806832	0.502772	0.285096
H	-4.467002	2.029728	-0.534292
H	0.179416	-1.933002	-2.033565
H	0.242256	-3.494229	-1.219487
H	-1.300797	-2.867524	-1.799561
H	-3.763571	-0.767587	-1.581155
H	-4.962034	0.343262	-2.232256
H	-3.243695	0.740723	-2.345592

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	1.726700
S2	C11	1.835228
S2	P4	2.091132
S3	P4	1.910499
P4	O6	1.608975
P4	O7	1.591645
O5	C12	1.356794
O5	C13	1.366873
O6	C18	1.434320
O7	C19	1.436986
O8	C13	1.189432
N9	C11	1.424929
N9	C10	1.381361
N9	C13	1.380739
C10	C14	1.378221
C10	C12	1.386853
C11	H22	1.091353
C11	H23	1.086882
C12	C15	1.371623
C14	C16	1.393046
C14	H24	1.080581
C15	H25	1.080485
C15	C17	1.394178
C16	C17	1.387411
C16	H26	1.080550
C18	H28	1.092883
C18	C20	1.509196
C18	H27	1.093599
C19	H30	1.088753
C19	H29	1.092720
C19	C21	1.511007
C20	H33	1.089334
C20	H31	1.089011
C20	H32	1.089802
C21	H35	1.090308
C21	H34	1.089238
C21	H36	1.089028

Total SCF energy

	Value	Units
Total Energy	-2420.14069865	Eh
Nuclear Repulsion	2498.96472916	Eh
Electronic Energy	-4919.10542781	Eh
One Electron Energy	-8303.30657932	Eh
Two Electron Energy	3384.20115151	Eh
Potential Energy	-4834.16288459	Eh
Kinetic Energy	2414.02218594	Eh
Virial Ratio	2.00253457
Dispersion correction	-0.023472193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.50923	19.14529	0.63606
y	-1.42403	1.69289	0.26885
z	-7.15167	7.12187	-0.02980
μ [Debye]			1.75686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14069865	Eh
Final Single Point Energy	-2420.16417085
Nuclear Repulsion	2498.96472916	Eh
Dispersion correction	-0.023472193	Eh

Report data

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