Propetamphos_CONF256_gas

Title:	Propetamphos_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395008
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_CONF256_gas
S	-2.517763	-1.760108	-1.368555
P	-2.085303	-0.266168	-0.249209
O	-1.051296	-0.519586	0.977119
O	3.346136	0.620017	0.307437
O	-1.314503	0.960369	-0.955529
O	3.124881	-1.600209	0.497865
N	-3.378858	0.387992	0.520546
C	4.768008	0.518801	0.141931
C	-3.362263	1.561712	1.377432
C	0.221010	-1.025810	0.812599
C	5.341090	1.851141	0.583457
C	5.107627	0.193786	-1.301758
C	-4.033761	2.765939	0.739243
C	1.212082	-0.153333	0.606365
C	2.635467	-0.499482	0.471063
C	0.277974	-2.502408	0.960012
C	-1.697916	1.372118	-2.258920
H	5.147499	-0.275374	0.790096
H	-2.328379	1.800529	1.626224
H	-3.845810	1.313479	2.324889
H	-4.241359	-0.124589	0.441996
H	4.964085	2.669594	-0.031174
H	6.426998	1.836824	0.490897
H	5.097459	2.064510	1.624060
H	4.709374	0.952550	-1.977031
H	4.715628	-0.777700	-1.598021
H	6.190140	0.166813	-1.430947
H	-4.033084	3.615118	1.423276
H	-3.511098	3.064985	-0.168934
H	-5.070390	2.552046	0.476908
H	0.967724	0.897908	0.537539
H	-0.176657	-2.793700	1.908564
H	1.293183	-2.877042	0.918424
H	-0.311908	-2.968725	0.167901
H	-1.021765	2.173280	-2.548060
H	-1.614728	0.550856	-2.971554
H	-2.723142	1.748925	-2.275040

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	1.916198
P2	O5	1.611649
P2	N7	1.641259
P2	O3	1.623968
O3	C10	1.379164
O4	C8	1.435046
O4	C15	1.336077
O5	C17	1.419638
O6	C15	1.204925
N7	H21	1.006388
N7	C9	1.453323
C8	C12	1.518293
C8	C11	1.516080
C8	H18	1.093090
C9	C13	1.519328
C9	H19	1.089884
C9	H20	1.092297
C10	C14	1.336403
C10	C16	1.485031
C11	H23	1.089940
C11	H24	1.089833
C11	H22	1.090765
C12	H25	1.091019
C12	H26	1.088678
C12	H27	1.090528
C13	H28	1.090416
C13	H29	1.089675
C13	H30	1.090491
C14	C15	1.471105
C14	H31	1.081460
C16	H32	1.091463
C16	H33	1.082926
C16	H34	1.092178
C17	H37	1.092397
C17	H35	1.087494
C17	H36	1.090522

Total SCF energy

	Value	Units
Total Energy	-1488.51223229	Eh
Nuclear Repulsion	1593.22602510	Eh
Electronic Energy	-3081.73825738	Eh
One Electron Energy	-5211.58858003	Eh
Two Electron Energy	2129.85032265	Eh
Potential Energy	-2972.31107320	Eh
Kinetic Energy	1483.79884091	Eh
Virial Ratio	2.00317657
Dispersion correction	-0.016289102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34936	-11.82661	-0.47725
y	15.10792	-13.39284	1.71507
z	0.38981	-0.07817	0.31164
μ [Debye]			4.59381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51223229	Eh
Final Single Point Energy	-1488.52852139
Nuclear Repulsion	1593.2260251	Eh
Dispersion correction	-0.016289102	Eh

Report data

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