Phosalone_CONF43_gas

Title:	Phosalone_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381453
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_CONF43_gas
Cl	5.008292	0.857058	2.052798
S	-2.047654	0.402370	-1.444018
S	-0.975786	-2.662340	-0.345119
P	-1.824694	-0.987073	0.096523
O	1.608361	2.983587	-1.153027
O	-3.332943	-1.082304	0.619031
O	-1.115056	-0.109979	1.222415
O	-0.112282	3.113969	-2.617036
N	0.587324	1.106233	-1.710320
C	1.566922	0.769791	-0.791777
C	-0.423357	0.275556	-2.273950
C	2.195364	1.965175	-0.473686
C	0.600073	2.469868	-1.913779
C	1.992014	-0.419439	-0.241508
C	3.253565	2.044755	0.395770
C	3.064205	-0.366956	0.645306
C	3.676966	0.839446	0.951755
C	-4.242082	-2.112324	0.205239
C	-0.471113	-0.690027	2.365956
C	-4.756739	-1.913147	-1.202234
C	-1.458879	-1.227892	3.376094
H	-0.611839	0.581419	-3.301552
H	-0.101141	-0.765551	-2.274706
H	1.510842	-1.361636	-0.465870
H	3.732588	2.983900	0.632052
H	3.425774	-1.279702	1.096978
H	-3.756559	-3.085797	0.304731
H	-5.057074	-2.064232	0.926386
H	0.217406	-1.472040	2.037973
H	0.120612	0.121318	2.786825
H	-3.966178	-2.029567	-1.942615
H	-5.520431	-2.662356	-1.412838
H	-5.206751	-0.929115	-1.329754
H	-2.195530	-0.474682	3.652408
H	-1.983869	-2.105711	3.000386
H	-0.924539	-1.525196	4.278591

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	1.727725
S2	C11	1.828445
S2	P4	2.086511
S3	P4	1.929303
P4	O6	1.599031
P4	O7	1.593899
O5	C12	1.357660
O5	C13	1.363560
O6	C18	1.434817
O7	C19	1.434853
O8	C13	1.190330
N9	C11	1.424493
N9	C13	1.378789
N9	C10	1.384387
C10	C14	1.377595
C10	C12	1.387467
C11	H23	1.089829
C11	H22	1.088597
C12	C15	1.371888
C14	C16	1.392403
C14	H24	1.081480
C15	C17	1.393254
C15	H25	1.080410
C16	C17	1.387369
C16	H26	1.080669
C18	H28	1.089302
C18	H27	1.092374
C18	C20	1.511795
C19	C21	1.511740
C19	H29	1.092326
C19	H30	1.088830
C20	H31	1.089360
C20	H32	1.090364
C20	H33	1.089537
C21	H34	1.089188
C21	H35	1.089650
C21	H36	1.090142

Total SCF energy

	Value	Units
Total Energy	-2420.14187109	Eh
Nuclear Repulsion	2448.17236129	Eh
Electronic Energy	-4868.31423238	Eh
One Electron Energy	-8201.65938060	Eh
Two Electron Energy	3333.34514821	Eh
Potential Energy	-4834.18144008	Eh
Kinetic Energy	2414.03956899	Eh
Virial Ratio	2.00252784
Dispersion correction	-0.021137228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.89903	24.31274	-0.58628
y	-15.99747	14.71319	-1.28428
z	5.17690	-4.50150	0.67541
μ [Debye]			3.97796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14187109	Eh
Final Single Point Energy	-2420.16300832
Nuclear Repulsion	2448.17236129	Eh
Dispersion correction	-0.021137228	Eh

Report data

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