pyrazophos_CONF27_gas

Title:	pyrazophos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397751
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF27_gas
S	3.075898	0.629576	-1.839972
P	3.252997	-0.206148	-0.131038
O	2.238116	-1.451128	0.185115
O	3.135283	0.729588	1.151631
O	4.570479	-1.045106	0.161960
O	-5.554719	0.531312	0.128642
O	-4.054441	2.153773	0.442433
N	-0.986020	-0.467692	0.246985
N	-2.463091	-2.316092	0.107563
N	0.313315	-0.160288	0.278894
C	-1.217245	-1.833963	0.146117
C	-3.284631	-0.071451	0.243107
C	-1.997522	0.397992	0.294291
C	-3.478875	-1.495459	0.151300
C	0.907815	-1.332521	0.188021
C	0.028395	-2.420042	0.104071
C	-4.824725	-2.152131	0.110399
C	-4.321198	0.990214	0.284651
C	2.518837	2.026157	1.131762
C	5.819230	-0.736053	-0.465308
C	-6.628877	1.478933	0.112635
C	3.555441	3.112430	0.968601
C	6.478290	0.491306	0.123892
C	-6.781573	2.145104	-1.237988
H	-1.747206	1.446770	0.366573
H	0.264676	-3.465410	0.021139
H	-5.430936	-1.892915	0.977331
H	-5.389696	-1.861653	-0.774282
H	-4.677638	-3.228644	0.093308
H	1.999546	2.113615	2.085849
H	1.771524	2.079208	0.340434
H	5.669693	-0.615494	-1.541168
H	6.435267	-1.620504	-0.307177
H	-7.512749	0.888905	0.352233
H	-6.490335	2.219616	0.901412
H	3.075993	4.088843	1.048668
H	4.029226	3.055629	-0.011049
H	4.324926	3.052428	1.737998
H	7.476183	0.606453	-0.300507
H	6.577593	0.410265	1.205827
H	5.918703	1.397466	-0.106655
H	-6.900245	1.408649	-2.032364
H	-7.673305	2.772646	-1.231824
H	-5.930376	2.780920	-1.473743

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	1.910564
P2	O5	1.589169
P2	O3	1.637043
P2	O4	1.592074
O3	C15	1.335581
O4	C19	1.435790
O5	C20	1.431209
O6	C18	1.325332
O6	C21	1.432500
O7	C18	1.204128
N8	C11	1.389365
N8	C13	1.332210
N8	N10	1.335585
N9	C11	1.336438
N9	C14	1.306587
N10	C15	1.317505
C11	C16	1.377271
C12	C13	1.371002
C12	C14	1.440124
C12	C18	1.484362
C13	H25	1.080656
C14	C17	1.498066
C15	C16	1.401117
C16	H26	1.074942
C17	H29	1.086649
C17	H28	1.089142
C17	H27	1.089154
C19	H30	1.089768
C19	C22	1.510350
C19	H31	1.089721
C20	C23	1.512589
C20	H33	1.089385
C20	H32	1.092873
C21	C24	1.513698
C21	H35	1.090859
C21	H34	1.089390
C22	H36	1.090717
C22	H37	1.089685
C22	H38	1.089807
C23	H39	1.090488
C23	H40	1.089501
C23	H41	1.089686
C24	H44	1.088292
C24	H43	1.090428
C24	H42	1.089717

Total SCF energy

	Value	Units
Total Energy	-1825.68820743	Eh
Nuclear Repulsion	2468.72936063	Eh
Electronic Energy	-4294.41756806	Eh
One Electron Energy	-7413.67917895	Eh
Two Electron Energy	3119.26161089	Eh
Potential Energy	-3645.45220181	Eh
Kinetic Energy	1819.76399437	Eh
Virial Ratio	2.00325548
Dispersion correction	-0.020543453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84616	5.86233	-0.98382
y	14.34209	-13.95854	0.38355
z	1.17549	-0.74138	0.43410
μ [Debye]			2.90195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68820743	Eh
Final Single Point Energy	-1825.70875089
Nuclear Repulsion	2468.72936063	Eh
Dispersion correction	-0.020543453	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License