Propetamphos_CONF34_gas

Title:	Propetamphos_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394983
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_CONF34_gas
S	-1.762902	0.312757	2.012778
P	-2.188366	-0.184599	0.214753
O	-1.313328	-1.410689	-0.436444
O	2.806944	0.694405	-0.090726
O	-3.637267	-0.830664	-0.019146
O	3.024774	-1.460743	-0.655781
N	-2.063664	0.996774	-0.920935
C	4.228224	0.889841	-0.079290
C	-2.184734	2.423741	-0.671706
C	0.042100	-1.514313	-0.532393
C	4.822186	0.386845	1.224711
C	4.448644	2.377068	-0.275130
C	-1.088211	3.206260	-1.371775
C	0.859008	-0.479910	-0.291100
C	2.324841	-0.519563	-0.374760
C	0.411374	-2.898047	-0.937421
C	-4.129976	-1.851242	0.838898
H	4.671518	0.340668	-0.914382
H	-2.122629	2.575922	0.405325
H	-3.169005	2.782724	-0.985650
H	-2.135527	0.713185	-1.887648
H	5.894995	0.582370	1.243137
H	4.680275	-0.685687	1.344224
H	4.374295	0.896180	2.079176
H	4.011910	2.725148	-1.211108
H	5.516393	2.594035	-0.303973
H	4.012232	2.953278	0.541845
H	-1.199132	4.272542	-1.174577
H	-0.103120	2.895906	-1.024457
H	-1.122943	3.069419	-2.453930
H	0.448531	0.473061	0.009352
H	-0.089556	-3.160215	-1.871096
H	0.068542	-3.606117	-0.180541
H	1.480689	-3.011031	-1.064375
H	-3.626483	-2.800961	0.651224
H	-4.003124	-1.580067	1.888124
H	-5.189882	-1.962561	0.622601

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	1.913446
P2	O3	1.641050
P2	O5	1.603566
P2	N7	1.643466
O3	C10	1.362765
O4	C8	1.434700
O4	C15	1.336719
O5	C17	1.421471
O6	C15	1.206109
N7	H21	1.010010
N7	C9	1.453619
C8	C12	1.516174
C8	C11	1.518623
C8	H18	1.093380
C9	H20	1.093718
C9	H19	1.089501
C9	C13	1.518155
C10	C16	1.488332
C10	C14	1.339982
C11	H23	1.088461
C11	H24	1.090935
C11	H22	1.090637
C12	H26	1.089952
C12	H25	1.089932
C12	H27	1.090835
C13	H29	1.089658
C13	H28	1.090022
C13	H30	1.091325
C14	H31	1.080239
C14	C15	1.468754
C16	H34	1.082736
C16	H33	1.091680
C16	H32	1.091518
C17	H37	1.087464
C17	H35	1.091189
C17	H36	1.091102

Total SCF energy

	Value	Units
Total Energy	-1488.51247396	Eh
Nuclear Repulsion	1612.19385689	Eh
Electronic Energy	-3100.70633085	Eh
One Electron Energy	-5249.53171645	Eh
Two Electron Energy	2148.82538560	Eh
Potential Energy	-2972.31024223	Eh
Kinetic Energy	1483.79776826	Eh
Virial Ratio	2.00317746
Dispersion correction	-0.016285426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25717	-14.86447	-0.60730
y	9.27139	-8.85565	0.41574
z	-4.61690	3.71985	-0.89705
μ [Debye]			2.94931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51247396	Eh
Final Single Point Energy	-1488.52875939
Nuclear Repulsion	1612.19385689	Eh
Dispersion correction	-0.016285426	Eh

Report data

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