Propetamphos_CONF28_gas

Title:	Propetamphos_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395004
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_CONF28_gas
S	-2.360963	-0.693135	2.192847
P	-2.306063	-0.156166	0.355739
O	-0.848228	0.153380	-0.297521
O	3.661741	0.659672	-0.340051
O	-2.827590	-1.216538	-0.738503
O	3.145791	-1.513969	-0.193524
N	-3.149452	1.224209	0.043418
C	5.068801	0.376557	-0.330355
C	-3.147351	1.940723	-1.224069
C	0.309141	-0.569527	-0.208853
C	5.559184	0.182766	1.093670
C	5.742096	1.548830	-1.016064
C	-2.170086	3.103679	-1.265316
C	1.429219	0.163151	-0.269666
C	2.800948	-0.360140	-0.259163
C	0.181432	-2.046970	-0.108594
C	-4.089318	-1.838567	-0.535604
H	5.253063	-0.536420	-0.902564
H	-4.162167	2.296340	-1.416339
H	-2.922118	1.229910	-2.019079
H	-3.361175	1.772636	0.862782
H	6.636013	0.010258	1.094694
H	5.087321	-0.676505	1.567332
H	5.361924	1.068187	1.699507
H	5.571806	2.479027	-0.472733
H	5.379099	1.676577	-2.035634
H	6.818073	1.381955	-1.063289
H	-2.391696	3.835272	-0.487243
H	-1.145745	2.763207	-1.127630
H	-2.230916	3.618861	-2.224102
H	1.329270	1.238710	-0.338075
H	-0.402702	-2.432526	-0.944872
H	-0.340629	-2.321196	0.810019
H	1.155451	-2.520732	-0.108796
H	-4.241819	-2.523099	-1.366390
H	-4.106864	-2.395432	0.401768
H	-4.896760	-1.104040	-0.525699

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	1.914763
P2	N7	1.647509
P2	O3	1.627222
P2	O5	1.610511
O3	C10	1.367465
O4	C8	1.435293
O4	C15	1.336983
O5	C17	1.421283
O6	C15	1.206046
N7	C9	1.455995
N7	H21	1.008442
C8	C11	1.518512
C8	C12	1.515832
C8	H18	1.093116
C9	H19	1.092375
C9	H20	1.089966
C9	C13	1.519610
C10	C14	1.339810
C10	C16	1.486338
C11	H24	1.090835
C11	H23	1.088741
C11	H22	1.090560
C12	H27	1.089864
C12	H25	1.090630
C12	H26	1.089775
C13	H30	1.090130
C13	H28	1.090751
C13	H29	1.088188
C14	C15	1.468191
C14	H31	1.082357
C16	H33	1.091603
C16	H34	1.083127
C16	H32	1.090517
C17	H37	1.091600
C17	H35	1.087219
C17	H36	1.090446

Total SCF energy

	Value	Units
Total Energy	-1488.51293020	Eh
Nuclear Repulsion	1578.63783597	Eh
Electronic Energy	-3067.15076617	Eh
One Electron Energy	-5182.31023245	Eh
Two Electron Energy	2115.15946628	Eh
Potential Energy	-2972.30642348	Eh
Kinetic Energy	1483.79349328	Eh
Virial Ratio	2.00318066
Dispersion correction	-0.016264425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03681	-13.84616	-0.80935
y	8.55449	-7.59939	0.95510
z	-8.38128	7.31468	-1.06659
μ [Debye]			4.18038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5129302	Eh
Final Single Point Energy	-1488.52919463
Nuclear Repulsion	1578.63783597	Eh
Dispersion correction	-0.016264425	Eh

Report data

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