Propetamphos_CONF164_gas

Title:	Propetamphos_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395052
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF164_gas
S	-1.493832	0.849059	2.148340
P	-2.065155	0.282979	0.412041
O	-1.019365	0.407124	-0.825953
O	3.375091	0.159573	0.514979
O	-2.410799	-1.283286	0.247858
O	2.856314	-1.527521	-0.861976
N	-3.381792	1.098058	-0.146576
C	4.740858	-0.273222	0.612529
C	-3.949003	0.968980	-1.480402
C	0.152523	-0.309221	-0.934713
C	5.269726	0.287416	1.917875
C	5.537395	0.209216	-0.587472
C	-3.479895	2.039928	-2.452059
C	1.198777	0.076719	-0.199208
C	2.533893	-0.542413	-0.245883
C	0.059553	-1.391921	-1.948793
C	-3.205758	-1.920784	1.238137
H	4.766217	-1.365610	0.645950
H	-5.037632	0.993025	-1.391775
H	-3.701676	-0.022151	-1.861298
H	-3.588819	1.949784	0.351071
H	5.251115	1.378008	1.918611
H	6.302010	-0.029714	2.065918
H	4.686034	-0.064799	2.768000
H	5.157635	-0.209798	-1.517686
H	6.578692	-0.099153	-0.487644
H	5.516482	1.297719	-0.658667
H	-3.739541	3.038144	-2.096323
H	-2.400782	2.001380	-2.589822
H	-3.953255	1.906217	-3.425212
H	1.076995	0.913604	0.475844
H	-0.325158	-0.984406	-2.885614
H	-0.649018	-2.151346	-1.613755
H	1.017035	-1.864448	-2.129986
H	-3.276137	-2.970141	0.961258
H	-2.748289	-1.835323	2.224737
H	-4.210363	-1.494274	1.275556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913528
P2	O3	1.625336
P2	O5	1.612331
P2	N7	1.646189
O3	C10	1.377788
O4	C8	1.436018
O4	C15	1.333908
O5	C17	1.420921
O6	C15	1.205804
N7	C9	1.455157
N7	H21	1.007943
C8	H18	1.093193
C8	C11	1.515897
C8	C12	1.518954
C9	H19	1.092495
C9	C13	1.520233
C9	H20	1.090226
C10	C16	1.486352
C10	C14	1.335876
C11	H24	1.089708
C11	H23	1.089999
C11	H22	1.090751
C12	H27	1.091029
C12	H26	1.090576
C12	H25	1.088618
C13	H29	1.088554
C13	H28	1.091054
C13	H30	1.090401
C14	H31	1.082083
C14	C15	1.472426
C16	H32	1.091652
C16	H34	1.082998
C16	H33	1.091352
C17	H36	1.090853
C17	H37	1.092036
C17	H35	1.087550

Total SCF energy

	Value	Units
Total Energy	-1488.51290137	Eh
Nuclear Repulsion	1594.54971147	Eh
Electronic Energy	-3083.06261283	Eh
One Electron Energy	-5214.36071520	Eh
Two Electron Energy	2131.29810236	Eh
Potential Energy	-2972.30517768	Eh
Kinetic Energy	1483.79227631	Eh
Virial Ratio	2.00318146
Dispersion correction	-0.016381658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29621	-9.32616	-1.02995
y	-0.29690	0.36633	0.06942
z	-8.41590	7.75521	-0.66069
μ [Debye]			3.11527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51290137	Eh
Final Single Point Energy	-1488.52928303
Nuclear Repulsion	1594.54971147	Eh
Dispersion correction	-0.016381658	Eh

Report data

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