Propetamphos_CONF16_gas

Title:	Propetamphos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395054
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_CONF16_gas
S	-2.453494	0.021443	1.897739
P	-2.317363	-0.174917	-0.002080
O	-0.822145	-0.092187	-0.643857
O	3.675671	0.518791	-0.402336
O	-2.779642	-1.578514	-0.636645
O	3.144901	-1.543785	0.285516
N	-3.162450	0.944230	-0.877556
C	5.077021	0.269632	-0.214752
C	-3.386107	2.304368	-0.401396
C	0.324060	-0.707941	-0.218437
C	5.459024	0.444050	1.244838
C	5.805658	1.243492	-1.119573
C	-2.158408	3.198805	-0.455705
C	1.444184	0.002226	-0.406064
C	2.809292	-0.459744	-0.123006
C	0.184746	-2.079619	0.337792
C	-4.052351	-2.104655	-0.280754
H	5.300696	-0.754280	-0.525747
H	-3.758094	2.239913	0.620630
H	-4.194657	2.724909	-1.001430
H	-3.068095	0.864401	-1.881311
H	4.943386	-0.270402	1.883961
H	5.229982	1.452856	1.591511
H	6.530725	0.283448	1.367690
H	5.601033	2.277487	-0.838756
H	5.519728	1.109021	-2.162579
H	6.881337	1.083756	-1.045094
H	-2.409594	4.211623	-0.139427
H	-1.376858	2.828541	0.207752
H	-1.747541	3.257327	-1.464459
H	1.349678	1.000154	-0.814153
H	1.153369	-2.503551	0.572034
H	-0.324216	-2.727015	-0.377007
H	-0.417019	-2.058459	1.248768
H	-4.148749	-3.064537	-0.782233
H	-4.131030	-2.248646	0.797656
H	-4.857998	-1.445795	-0.610044

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	1.914785
P2	O5	1.608247
P2	O3	1.629233
P2	N7	1.653215
O3	C10	1.368912
O4	C15	1.336476
O4	C8	1.435636
O5	C17	1.422417
O6	C15	1.206096
N7	H21	1.011336
N7	C9	1.458330
C8	H18	1.093226
C8	C11	1.518799
C8	C12	1.515921
C9	H19	1.089526
C9	C13	1.519938
C9	H20	1.091168
C10	C14	1.339485
C10	C16	1.486708
C11	H24	1.090609
C11	H23	1.091023
C11	H22	1.088486
C12	H27	1.090022
C12	H25	1.090814
C12	H26	1.089816
C13	H30	1.090789
C13	H28	1.090379
C13	H29	1.089996
C14	C15	1.468693
C14	H31	1.082279
C16	H33	1.090459
C16	H32	1.082967
C16	H34	1.091992
C17	H36	1.090822
C17	H37	1.091602
C17	H35	1.087266

Total SCF energy

	Value	Units
Total Energy	-1488.51208170	Eh
Nuclear Repulsion	1580.98045217	Eh
Electronic Energy	-3069.49253387	Eh
One Electron Energy	-5187.10703274	Eh
Two Electron Energy	2117.61449887	Eh
Potential Energy	-2972.30290051	Eh
Kinetic Energy	1483.79081881	Eh
Virial Ratio	2.00318189
Dispersion correction	-0.016138582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04624	-13.76990	-0.72366
y	7.93187	-7.41193	0.51994
z	-3.42010	2.21796	-1.20214
μ [Debye]			3.80351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5120817	Eh
Final Single Point Energy	-1488.52822028
Nuclear Repulsion	1580.98045217	Eh
Dispersion correction	-0.016138582	Eh

Report data

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