Propetamphos_CONF183_gas

Title:	Propetamphos_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395038
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_CONF183_gas
S	-1.301944	2.545159	-0.761647
P	-1.893076	0.767013	-0.373090
O	-1.159225	-0.475533	-1.130590
O	3.101435	0.123002	0.623252
O	-1.697679	0.254766	1.138293
O	3.006911	-1.619079	-0.777278
N	-3.476904	0.513184	-0.768224
C	4.484521	-0.126072	0.913954
C	-4.122849	-0.784452	-0.945152
C	0.134831	-0.899866	-1.068452
C	4.617387	-1.228035	1.951088
C	5.058912	1.190769	1.398546
C	-4.092659	-1.655940	0.297035
C	1.069604	-0.260229	-0.354018
C	2.468962	-0.690077	-0.227400
C	0.287255	-2.125584	-1.900047
C	-2.068596	1.100585	2.217020
H	4.993177	-0.431672	-0.004163
H	-3.693285	-1.328744	-1.791412
H	-5.161298	-0.573503	-1.203027
H	-3.843364	1.253737	-1.345422
H	4.095756	-0.962357	2.871894
H	5.669081	-1.381819	2.195506
H	4.222165	-2.174314	1.585959
H	6.121361	1.075285	1.613195
H	4.566949	1.526092	2.312435
H	4.952678	1.972448	0.646656
H	-4.510397	-1.129679	1.154733
H	-4.689982	-2.551391	0.125942
H	-3.085699	-1.979009	0.553019
H	0.817720	0.641552	0.186601
H	1.304549	-2.495763	-1.895203
H	-0.006252	-1.908186	-2.928799
H	-0.380030	-2.908437	-1.534251
H	-1.772390	0.592661	3.132148
H	-1.559814	2.064089	2.155784
H	-3.147482	1.269447	2.235008

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	1.913692
P2	O5	1.607749
P2	N7	1.651990
P2	O3	1.629805
O3	C10	1.363268
O4	C8	1.435086
O4	C15	1.335937
O5	C17	1.420085
O6	C15	1.206151
N7	H21	1.007903
N7	C9	1.460277
C8	H18	1.093189
C8	C12	1.516188
C8	C11	1.519086
C9	C13	1.517706
C9	H20	1.090585
C9	H19	1.094045
C10	C16	1.489016
C10	C14	1.339161
C11	H23	1.090619
C11	H22	1.091131
C11	H24	1.088560
C12	H25	1.090050
C12	H26	1.090716
C12	H27	1.089792
C13	H30	1.088058
C13	H28	1.089542
C13	H29	1.089908
C14	H31	1.081168
C14	C15	1.469355
C16	H33	1.091668
C16	H32	1.082563
C16	H34	1.091758
C17	H36	1.091306
C17	H35	1.087743
C17	H37	1.092169

Total SCF energy

	Value	Units
Total Energy	-1488.51138541	Eh
Nuclear Repulsion	1610.50942101	Eh
Electronic Energy	-3099.02080643	Eh
One Electron Energy	-5246.11724075	Eh
Two Electron Energy	2147.09643432	Eh
Potential Energy	-2972.30213238	Eh
Kinetic Energy	1483.79074696	Eh
Virial Ratio	2.00318147
Dispersion correction	-0.016718996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.22108	-7.40799	-1.18691
y	-10.24963	9.72350	-0.52613
z	10.52608	-9.84352	0.68256
μ [Debye]			3.72827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51138541	Eh
Final Single Point Energy	-1488.52810441
Nuclear Repulsion	1610.50942101	Eh
Dispersion correction	-0.016718996	Eh

Report data

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