Propetamphos_CONF3_gas

Title:	Propetamphos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394998
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_CONF3_gas
S	-1.440039	1.965060	0.622411
P	-1.972464	0.181716	0.183846
O	-1.157428	-0.564791	-1.019463
O	3.111648	-0.391827	0.811459
O	-1.798159	-0.946185	1.315163
O	3.148340	-0.936780	-1.357676
N	-3.547438	0.026478	-0.294551
C	4.539434	-0.498149	0.908969
C	-4.261077	1.088464	-0.992780
C	0.186628	-0.701905	-1.206087
C	4.843531	-0.729062	2.376243
C	5.209161	0.755294	0.373259
C	-3.865076	1.252533	-2.450929
C	1.073843	-0.497812	-0.223904
C	2.530101	-0.639367	-0.365353
C	0.450594	-1.103163	-2.615281
C	-2.290752	-0.687927	2.624174
H	4.872333	-1.361469	0.326381
H	-4.085360	2.016282	-0.449492
H	-5.326996	0.872536	-0.904922
H	-3.826663	-0.909057	-0.557917
H	4.523058	0.116997	2.985602
H	5.916863	-0.855431	2.517472
H	4.349257	-1.625891	2.749228
H	4.875287	1.639657	0.917825
H	5.005084	0.899483	-0.686028
H	6.290200	0.676612	0.494377
H	-2.820639	1.551711	-2.538873
H	-4.000343	0.326479	-3.011129
H	-4.472110	2.022356	-2.927958
H	0.736446	-0.203678	0.759834
H	0.093616	-0.323482	-3.290989
H	-0.104471	-2.012435	-2.852814
H	1.503825	-1.272491	-2.799180
H	-3.378513	-0.602692	2.627419
H	-1.996283	-1.530204	3.244520
H	-1.863468	0.228628	3.032769

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	1.912101
P2	O5	1.606991
P2	O3	1.633863
P2	N7	1.653332
O3	C10	1.363860
O4	C8	1.435056
O4	C15	1.335799
O5	C17	1.422271
O6	C15	1.206391
N7	H21	1.011214
N7	C9	1.457607
C8	C12	1.518762
C8	H18	1.093413
C8	C11	1.516143
C9	H19	1.089442
C9	H20	1.091113
C9	C13	1.519847
C10	C16	1.488796
C10	C14	1.339212
C11	H24	1.089829
C11	H23	1.089934
C11	H22	1.090797
C12	H27	1.090645
C12	H26	1.088360
C12	H25	1.090927
C13	H28	1.089996
C13	H30	1.090263
C13	H29	1.090732
C14	H31	1.080783
C14	C15	1.469943
C16	H32	1.091750
C16	H34	1.082491
C16	H33	1.091464
C17	H37	1.090685
C17	H36	1.086725
C17	H35	1.091100

Total SCF energy

	Value	Units
Total Energy	-1488.51244549	Eh
Nuclear Repulsion	1602.31460635	Eh
Electronic Energy	-3090.82705184	Eh
One Electron Energy	-5229.88645314	Eh
Two Electron Energy	2139.05940130	Eh
Potential Energy	-2972.30923171	Eh
Kinetic Energy	1483.79678622	Eh
Virial Ratio	2.00317810
Dispersion correction	-0.016114512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52261	-8.69772	-1.17511
y	-0.71738	0.03173	-0.68565
z	-0.41892	0.74530	0.32638
μ [Debye]			3.55626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51244549	Eh
Final Single Point Energy	-1488.52856
Nuclear Repulsion	1602.31460635	Eh
Dispersion correction	-0.016114512	Eh

Report data

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