Propetamphos_CONF414_gas

Title:	Propetamphos_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394964
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_CONF414_gas
S	-2.282580	-1.904582	-1.253384
P	-2.068198	-0.267446	-0.279360
O	-1.083595	-0.279843	1.010946
O	3.314348	0.694089	0.096233
O	-1.391598	0.952629	-1.080460
O	3.097416	-1.416020	0.815332
N	-3.486920	0.302580	0.347037
C	4.734105	0.549106	-0.058985
C	-3.623446	1.310351	1.395398
C	0.196606	-0.792870	0.985856
C	5.316012	1.945660	0.035000
C	5.051959	-0.122511	-1.383163
C	-3.105834	2.679084	0.993431
C	1.182183	0.010814	0.576775
C	2.606523	-0.354421	0.525366
C	0.256233	-2.188418	1.489159
C	-1.833742	1.248036	-2.397680
H	5.121130	-0.063638	0.759266
H	-3.141741	0.986918	2.322685
H	-4.690757	1.383588	1.606921
H	-4.209128	-0.400167	0.335093
H	6.401937	1.900690	-0.045760
H	5.071205	2.415513	0.987380
H	4.947151	2.585669	-0.767658
H	6.132315	-0.197422	-1.511388
H	4.655284	0.455814	-2.219018
H	4.643485	-1.130370	-1.431104
H	-3.567613	3.013010	0.064648
H	-3.347564	3.403393	1.771103
H	-2.025889	2.688974	0.861042
H	0.933098	1.012837	0.255489
H	-0.306630	-2.837476	0.814250
H	-0.226153	-2.246455	2.466507
H	1.273021	-2.552723	1.568117
H	-1.221952	2.070849	-2.759074
H	-1.710286	0.386934	-3.055513
H	-2.881926	1.553100	-2.404447

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	1.917002
P2	O5	1.608767
P2	O3	1.623110
P2	N7	1.652294
O3	C10	1.379399
O4	C8	1.435557
O4	C15	1.335868
O5	C17	1.420502
O6	C15	1.205010
N7	H21	1.007760
N7	C9	1.460583
C8	C11	1.515854
C8	H18	1.093059
C8	C12	1.518403
C9	C13	1.517541
C9	H20	1.090531
C9	H19	1.093851
C10	C14	1.335896
C10	C16	1.484730
C11	H23	1.089826
C11	H24	1.090839
C11	H22	1.089852
C12	H25	1.090515
C12	H27	1.088544
C12	H26	1.091084
C13	H29	1.089876
C13	H30	1.088074
C13	H28	1.089672
C14	H31	1.081350
C14	C15	1.471320
C16	H33	1.091455
C16	H34	1.082964
C16	H32	1.092517
C17	H35	1.087159
C17	H37	1.091696
C17	H36	1.090634

Total SCF energy

	Value	Units
Total Energy	-1488.51097037	Eh
Nuclear Repulsion	1604.29737948	Eh
Electronic Energy	-3092.80834985	Eh
One Electron Energy	-5233.74101998	Eh
Two Electron Energy	2140.93267013	Eh
Potential Energy	-2972.31039891	Eh
Kinetic Energy	1483.79942854	Eh
Virial Ratio	2.00317532
Dispersion correction	-0.016602066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90275	-12.45835	-0.55561
y	13.82459	-12.28134	1.54324
z	0.25620	-0.04861	0.20759
μ [Debye]			4.20235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51097037	Eh
Final Single Point Energy	-1488.52757244
Nuclear Repulsion	1604.29737948	Eh
Dispersion correction	-0.016602066	Eh

Report data

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