Propetamphos_CONF37_gas

Title:	Propetamphos_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394978
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_CONF37_gas
S	-1.974179	0.361405	2.099718
P	-2.262665	-0.176091	0.284855
O	-1.352920	-1.440524	-0.251078
O	2.743875	0.633263	0.374996
O	-3.691996	-0.815840	-0.054587
O	2.930024	-1.177552	-0.927784
N	-2.076470	0.981046	-0.861079
C	4.146329	0.916919	0.268419
C	-1.792136	2.388362	-0.637174
C	-0.013241	-1.458192	-0.488810
C	4.503562	1.739578	1.490235
C	4.441249	1.649807	-1.027898
C	-0.457175	2.814677	-1.223775
C	0.812409	-0.527487	0.009645
C	2.253693	-0.439603	-0.255143
C	0.334836	-2.627851	-1.343130
C	-4.190710	-1.914158	0.698509
H	4.702146	-0.024085	0.285317
H	-1.804624	2.560503	0.438163
H	-2.602244	2.988383	-1.058768
H	-2.183968	0.700712	-1.824625
H	4.276339	1.203422	2.411114
H	3.962227	2.686500	1.504396
H	5.570151	1.963295	1.488212
H	5.501282	1.900572	-1.078910
H	3.874510	2.580421	-1.087247
H	4.204833	1.039604	-1.897678
H	-0.301393	3.882339	-1.067890
H	0.369716	2.279678	-0.758282
H	-0.412733	2.631238	-2.298449
H	0.422299	0.229628	0.676501
H	-0.020747	-3.544690	-0.869368
H	1.402138	-2.706138	-1.508526
H	-0.168475	-2.552424	-2.308989
H	-5.248040	-2.006252	0.463082
H	-3.683008	-2.840778	0.426867
H	-4.076939	-1.743550	1.770215

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	1.914642
P2	O5	1.602338
P2	O3	1.647316
P2	N7	1.639146
O3	C10	1.360724
O4	C8	1.434816
O4	C15	1.337309
O5	C17	1.422031
O6	C15	1.206001
N7	C9	1.453106
N7	H21	1.009239
C8	H18	1.093026
C8	C12	1.518071
C8	C11	1.515657
C9	H20	1.092722
C9	H19	1.089100
C9	C13	1.519199
C10	C14	1.340286
C10	C16	1.489672
C11	H24	1.089801
C11	H22	1.089547
C11	H23	1.090828
C12	H27	1.088466
C12	H25	1.090484
C12	H26	1.091219
C13	H30	1.091123
C13	H28	1.090170
C13	H29	1.089338
C14	H31	1.081714
C14	C15	1.468038
C16	H33	1.082875
C16	H34	1.091739
C16	H32	1.091551
C17	H37	1.091148
C17	H35	1.087131
C17	H36	1.090952

Total SCF energy

	Value	Units
Total Energy	-1488.51182742	Eh
Nuclear Repulsion	1625.15373677	Eh
Electronic Energy	-3113.66556418	Eh
One Electron Energy	-5275.35918448	Eh
Two Electron Energy	2161.69362030	Eh
Potential Energy	-2972.31066756	Eh
Kinetic Energy	1483.79884014	Eh
Virial Ratio	2.00317630
Dispersion correction	-0.017149763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14918	-16.54852	-0.39934
y	9.56825	-9.28457	0.28369
z	-7.12079	6.21488	-0.90591
μ [Debye]			2.61771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51182742	Eh
Final Single Point Energy	-1488.52897718
Nuclear Repulsion	1625.15373677	Eh
Dispersion correction	-0.017149763	Eh

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