Propetamphos_CONF62_gas

Title:	Propetamphos_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394941
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_CONF62_gas
S	-1.525657	-0.119470	2.405867
P	-2.071205	-0.204193	0.575241
O	-1.265032	-1.225914	-0.414015
O	2.930280	0.689409	0.142717
O	-3.484748	-0.885421	0.243081
O	3.005236	-1.113740	-1.180143
N	-2.103986	1.269406	-0.165435
C	4.343739	0.900017	0.016667
C	-2.419368	1.506343	-1.565735
C	0.063208	-1.263663	-0.696532
C	5.090349	0.042446	1.022860
C	4.573907	2.382623	0.233364
C	-1.204389	1.849676	-2.411473
C	0.936314	-0.373137	-0.202226
C	2.377312	-0.351457	-0.487906
C	0.341633	-2.405310	-1.611105
C	-4.627881	-0.469194	0.975528
H	4.657928	0.626395	-0.993687
H	-3.157871	2.309696	-1.626116
H	-2.911999	0.617172	-1.959792
H	-1.666883	2.023262	0.340155
H	4.918458	-1.018777	0.850107
H	4.787634	0.282759	2.043008
H	6.163066	0.220674	0.940466
H	5.633153	2.614377	0.122036
H	4.266729	2.692128	1.233216
H	4.023999	2.980014	-0.493830
H	-0.468952	1.046750	-2.395760
H	-1.498692	2.023418	-3.446838
H	-0.714836	2.756181	-2.052844
H	0.600188	0.389067	0.486748
H	1.389172	-2.468094	-1.876726
H	-0.254299	-2.308993	-2.520453
H	0.039661	-3.337458	-1.130019
H	-4.493278	-0.634440	2.045312
H	-4.851602	0.586239	0.805866
H	-5.462673	-1.068680	0.621192

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	1.912065
P2	O3	1.634765
P2	O5	1.603903
P2	N7	1.649597
O3	C10	1.358478
O4	C8	1.434612
O4	C15	1.336735
O5	C17	1.420027
O6	C15	1.206050
N7	H21	1.007462
N7	C9	1.454801
C8	H18	1.092886
C8	C12	1.515934
C8	C11	1.518314
C9	H20	1.090225
C9	H19	1.092890
C9	C13	1.519646
C10	C16	1.489068
C10	C14	1.341525
C11	H23	1.090912
C11	H24	1.090539
C11	H22	1.088845
C12	H26	1.090805
C12	H27	1.089994
C12	H25	1.090003
C13	H30	1.090884
C13	H29	1.090312
C13	H28	1.088947
C14	C15	1.469203
C14	H31	1.081028
C16	H34	1.091573
C16	H32	1.082513
C16	H33	1.091479
C17	H37	1.087113
C17	H35	1.090808
C17	H36	1.092142

Total SCF energy

	Value	Units
Total Energy	-1488.51249189	Eh
Nuclear Repulsion	1616.98217207	Eh
Electronic Energy	-3105.49466396	Eh
One Electron Energy	-5258.90320651	Eh
Two Electron Energy	2153.40854255	Eh
Potential Energy	-2972.31075306	Eh
Kinetic Energy	1483.79826117	Eh
Virial Ratio	2.00317714
Dispersion correction	-0.017173455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13542	-12.92978	-0.79436
y	9.89213	-8.74379	1.14834
z	-9.52761	8.67823	-0.84938
μ [Debye]			4.15422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51249189	Eh
Final Single Point Energy	-1488.52966535
Nuclear Repulsion	1616.98217207	Eh
Dispersion correction	-0.017173455	Eh

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