Propetamphos_CONF163_gas

Title:	Propetamphos_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395053
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_CONF163_gas
S	-1.344336	1.889741	0.504498
P	-2.115587	0.176511	0.150167
O	-1.064793	-1.070638	0.070127
O	3.380816	-0.505754	0.972669
O	-3.098076	-0.432563	1.266533
O	3.071751	-0.876320	-1.214690
N	-2.976551	0.057646	-1.254990
C	4.799632	-0.367013	0.805829
C	-3.719114	1.180090	-1.815226
C	0.175112	-0.977586	-0.516275
C	5.412155	-0.655349	2.162356
C	5.139736	1.025301	0.304573
C	-5.002090	1.513534	-1.071871
C	1.214991	-0.817623	0.305660
C	2.626613	-0.744407	-0.102248
C	0.157682	-1.098577	-1.997526
C	-2.674007	-0.520810	2.620493
H	5.147443	-1.108424	0.081322
H	-3.930576	0.935648	-2.857631
H	-3.054176	2.043222	-1.826661
H	-3.379192	-0.850789	-1.441200
H	5.161180	-1.657939	2.508448
H	5.071556	0.060477	2.911522
H	6.497953	-0.584593	2.101697
H	6.221907	1.137066	0.229584
H	4.771096	1.787754	0.992199
H	4.719659	1.213337	-0.681843
H	-5.671144	0.653512	-1.021685
H	-4.787666	1.834587	-0.052579
H	-5.535227	2.322880	-1.571504
H	1.016951	-0.720620	1.364854
H	-0.414410	-1.979943	-2.292478
H	1.157886	-1.169704	-2.407571
H	-0.341874	-0.231504	-2.435015
H	-2.267646	0.430280	2.969122
H	-3.550036	-0.774431	3.212741
H	-1.921387	-1.300655	2.748096

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	1.911946
P2	O5	1.607025
P2	O3	1.632775
P2	N7	1.652227
O3	C10	1.374733
O4	C8	1.435313
O4	C15	1.334625
O5	C17	1.421559
O6	C15	1.205436
N7	H21	1.010964
N7	C9	1.457788
C8	C11	1.516076
C8	C12	1.518376
C8	H18	1.093423
C9	C13	1.519799
C9	H20	1.089619
C9	H19	1.091364
C10	C16	1.486286
C10	C14	1.335108
C11	H23	1.090717
C11	H24	1.089790
C11	H22	1.089933
C12	H25	1.090509
C12	H27	1.088503
C12	H26	1.090899
C13	H29	1.089958
C13	H28	1.090775
C13	H30	1.090371
C14	C15	1.471199
C14	H31	1.081906
C16	H34	1.092139
C16	H33	1.083330
C16	H32	1.091372
C17	H35	1.091441
C17	H37	1.091273
C17	H36	1.087432

Total SCF energy

	Value	Units
Total Energy	-1488.51132366	Eh
Nuclear Repulsion	1593.37072861	Eh
Electronic Energy	-3081.88205227	Eh
One Electron Energy	-5212.02651490	Eh
Two Electron Energy	2130.14446263	Eh
Potential Energy	-2972.31393378	Eh
Kinetic Energy	1483.80261012	Eh
Virial Ratio	2.00317341
Dispersion correction	-0.016453288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26038	-8.06270	-0.80232
y	1.32894	-1.94906	-0.62012
z	0.21966	-0.04244	0.17722
μ [Debye]			2.61654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51132366	Eh
Final Single Point Energy	-1488.52777695
Nuclear Repulsion	1593.37072861	Eh
Dispersion correction	-0.016453288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License