Propetamphos_CONF23_gas

Title:	Propetamphos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395023
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_CONF23_gas
S	-3.043914	-0.532751	1.644552
P	-2.343944	-0.148409	-0.096454
O	-0.761464	0.216875	-0.215244
O	3.756880	0.519757	-0.285139
O	-2.393572	-1.325509	-1.190661
O	3.148671	-1.373241	0.744468
N	-3.070323	1.127072	-0.855329
C	5.148904	0.244986	-0.072300
C	-3.605992	2.273411	-0.131464
C	0.353717	-0.471528	0.170664
C	5.856221	1.585399	-0.118192
C	5.667650	-0.717588	-1.126365
C	-2.548491	3.241708	0.372561
C	1.506553	0.139342	-0.139297
C	2.852726	-0.354375	0.169920
C	0.169361	-1.764454	0.880949
C	-3.594043	-2.073023	-1.345902
H	5.277313	-0.201060	0.917501
H	-4.194623	1.891076	0.701724
H	-4.303949	2.779046	-0.800500
H	-2.699687	1.347267	-1.769941
H	5.746384	2.060457	-1.094088
H	6.921389	1.449906	0.069269
H	5.468415	2.266598	0.638910
H	5.170004	-1.684020	-1.067171
H	6.735362	-0.886210	-0.981443
H	5.526615	-0.311545	-2.129204
H	-1.926192	3.616222	-0.441205
H	-3.015180	4.100066	0.856292
H	-1.896814	2.762278	1.102835
H	1.453764	1.088410	-0.656769
H	-0.378756	-1.611294	1.811106
H	1.127541	-2.216899	1.105508
H	-0.414654	-2.458650	0.275152
H	-4.408612	-1.442036	-1.706636
H	-3.389854	-2.848596	-2.080466
H	-3.894438	-2.535097	-0.404298

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	1.915406
P2	N7	1.652383
P2	O3	1.628431
P2	O5	1.607892
O3	C10	1.366182
O4	C8	1.434758
O4	C15	1.337415
O5	C17	1.422676
O6	C15	1.206556
N7	H21	1.011124
N7	C9	1.457743
C8	H18	1.093230
C8	C11	1.516282
C8	C12	1.518782
C9	C13	1.519852
C9	H20	1.091064
C9	H19	1.089435
C10	C16	1.486657
C10	C14	1.340995
C11	H24	1.089784
C11	H23	1.089992
C11	H22	1.090925
C12	H26	1.090617
C12	H27	1.091076
C12	H25	1.088644
C13	H29	1.090217
C13	H30	1.089879
C13	H28	1.090748
C14	H31	1.082263
C14	C15	1.466817
C16	H32	1.090450
C16	H33	1.083163
C16	H34	1.090858
C17	H37	1.091040
C17	H36	1.087562
C17	H35	1.091694

Total SCF energy

	Value	Units
Total Energy	-1488.51134512	Eh
Nuclear Repulsion	1573.82038161	Eh
Electronic Energy	-3062.33172672	Eh
One Electron Energy	-5172.72081940	Eh
Two Electron Energy	2110.38909268	Eh
Potential Energy	-2972.30516920	Eh
Kinetic Energy	1483.79382408	Eh
Virial Ratio	2.00317936
Dispersion correction	-0.015818726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22375	-14.66535	-0.44160
y	7.15293	-6.42592	0.72701
z	-5.33659	4.02630	-1.31028
μ [Debye]			3.97073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51134512	Eh
Final Single Point Energy	-1488.52716384
Nuclear Repulsion	1573.82038161	Eh
Dispersion correction	-0.015818726	Eh

Report data

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