Propetamphos_CONF185_gas

Title:	Propetamphos_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395036
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_CONF185_gas
S	-1.339762	2.534538	-0.867435
P	-1.897937	0.765667	-0.395957
O	-1.160720	-0.498670	-1.111999
O	3.107754	0.158935	0.599703
O	-1.671837	0.326194	1.133767
O	2.995775	-1.655574	-0.703698
N	-3.484021	0.470273	-0.751603
C	4.484884	-0.096020	0.912160
C	-4.110998	-0.845561	-0.847150
C	0.128237	-0.934035	-1.022149
C	4.589997	-1.123259	2.026435
C	5.086329	1.239756	1.302161
C	-4.068137	-1.637698	0.447145
C	1.073327	-0.254129	-0.361050
C	2.467283	-0.692244	-0.206238
C	0.261990	-2.222570	-1.756525
C	-2.033016	1.222708	2.174497
H	4.989264	-0.478029	0.020863
H	-3.673720	-1.435372	-1.658208
H	-5.152421	-0.666387	-1.116758
H	-3.871633	1.172603	-1.361619
H	5.637259	-1.284821	2.283969
H	4.172013	-2.083648	1.729467
H	4.074035	-0.779501	2.924172
H	4.602576	1.650026	2.189374
H	4.995233	1.967266	0.496080
H	6.146326	1.118055	1.524568
H	-4.649740	-2.552284	0.332573
H	-3.055965	-1.926405	0.723160
H	-4.495560	-1.065820	1.270219
H	0.833312	0.688331	0.111647
H	1.274214	-2.605123	-1.724726
H	-0.031289	-2.083530	-2.798701
H	-0.414706	-2.965023	-1.329106
H	-3.109935	1.400499	2.189135
H	-1.736862	0.755330	3.110006
H	-1.518411	2.178230	2.067084

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	1.913833
P2	O5	1.607580
P2	N7	1.652091
P2	O3	1.629341
O3	C10	1.363461
O4	C8	1.434963
O4	C15	1.335758
O5	C17	1.420319
O6	C15	1.206141
N7	H21	1.007785
N7	C9	1.460701
C8	H18	1.093042
C8	C12	1.515960
C8	C11	1.519170
C9	C13	1.518064
C9	H20	1.090575
C9	H19	1.094031
C10	C16	1.489134
C10	C14	1.338850
C11	H22	1.090497
C11	H24	1.091017
C11	H23	1.088691
C12	H27	1.089894
C12	H25	1.090635
C12	H26	1.089649
C13	H29	1.088131
C13	H30	1.089581
C13	H28	1.089888
C14	H31	1.081333
C14	C15	1.469362
C16	H33	1.091547
C16	H32	1.082569
C16	H34	1.091715
C17	H37	1.090586
C17	H36	1.086888
C17	H35	1.091594

Total SCF energy

	Value	Units
Total Energy	-1488.51125780	Eh
Nuclear Repulsion	1610.66247833	Eh
Electronic Energy	-3099.17373613	Eh
One Electron Energy	-5246.40867806	Eh
Two Electron Energy	2147.23494193	Eh
Potential Energy	-2972.30591949	Eh
Kinetic Energy	1483.79466169	Eh
Virial Ratio	2.00317874
Dispersion correction	-0.016744158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37283	-7.53319	-1.16037
y	-9.95825	9.43781	-0.52043
z	11.23695	-10.50256	0.73439
μ [Debye]			3.73276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5112578	Eh
Final Single Point Energy	-1488.52800196
Nuclear Repulsion	1610.66247833	Eh
Dispersion correction	-0.016744158	Eh

Report data

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