pyrazophos_CONF229_gas

Title:	pyrazophos_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397765
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_CONF229_gas
S	3.206154	1.621906	1.015178
P	3.402703	-0.019972	0.058257
O	2.112354	-0.515494	-0.795083
O	3.698392	-1.339043	0.898232
O	4.520286	-0.078395	-1.071427
O	-4.901203	0.552322	-1.552253
O	-5.847371	-0.099660	0.358618
N	-1.198814	-0.256392	-0.356659
N	-1.921540	-0.921510	1.802522
N	-0.101919	-0.113424	-1.103315
C	-0.934480	-0.728605	0.921456
C	-3.476382	-0.193258	0.132402
C	-2.447474	0.004501	-0.749944
C	-3.154155	-0.671636	1.453134
C	0.861642	-0.508231	-0.299567
C	0.429997	-0.907113	0.973733
C	-4.188555	-0.908628	2.507417
C	-4.863196	0.079669	-0.307014
C	4.576648	-1.330100	2.032571
C	4.888838	1.077878	-1.837244
C	-6.187301	0.835625	-2.110561
C	3.780971	-1.462026	3.309022
C	3.829070	1.481795	-2.836657
C	-5.978135	1.301413	-3.531223
H	-2.564448	0.360687	-1.762328
H	1.008784	-1.272748	1.802132
H	-4.759498	-0.007080	2.724413
H	-4.909701	-1.665597	2.202726
H	-3.685557	-1.238833	3.412302
H	5.176948	-0.417303	2.052007
H	5.254438	-2.172828	1.895970
H	5.810936	0.791615	-2.341401
H	5.114508	1.903340	-1.157987
H	-6.810706	-0.060562	-2.078898
H	-6.687466	1.601788	-1.514015
H	3.162529	-2.359530	3.299307
H	3.141049	-0.592838	3.458988
H	4.457828	-1.532657	4.160699
H	3.557598	0.653446	-3.489459
H	4.213274	2.291225	-3.458037
H	2.926543	1.844681	-2.345795
H	-6.943251	1.523555	-3.985654
H	-5.374546	2.207651	-3.572438
H	-5.493517	0.536423	-4.137230

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	1.910522
P2	O5	1.590154
P2	O3	1.624417
P2	O4	1.591521
O3	C15	1.345314
O4	C19	1.434621
O5	C20	1.435017
O6	C18	1.332466
O6	C21	1.430390
O7	C18	1.201593
N8	C11	1.387961
N8	N10	1.334584
N8	C13	1.334875
N9	C11	1.337078
N9	C14	1.305316
N10	C15	1.315421
C11	C16	1.377097
C12	C14	1.441183
C12	C18	1.480145
C12	C13	1.369779
C13	H25	1.079571
C14	C17	1.495881
C15	C16	1.402397
C16	H26	1.074676
C17	H27	1.088968
C17	H29	1.086673
C17	H28	1.088986
C19	H30	1.092674
C19	C22	1.509912
C19	H31	1.090069
C20	H33	1.092568
C20	C23	1.511649
C20	H32	1.089213
C21	C24	1.509632
C21	H35	1.092263
C21	H34	1.092148
C22	H38	1.090173
C22	H37	1.089715
C22	H36	1.089990
C23	H40	1.090368
C23	H41	1.089581
C23	H39	1.089041
C24	H43	1.089626
C24	H44	1.089637
C24	H42	1.089635

Total SCF energy

	Value	Units
Total Energy	-1825.69007296	Eh
Nuclear Repulsion	2455.98177111	Eh
Electronic Energy	-4281.67184407	Eh
One Electron Energy	-7388.04471847	Eh
Two Electron Energy	3106.37287440	Eh
Potential Energy	-3645.45788698	Eh
Kinetic Energy	1819.76781402	Eh
Virial Ratio	2.00325440
Dispersion correction	-0.019889321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.27623	6.35144	0.07521
y	2.72346	-2.70510	0.01836
z	-4.43475	3.65630	-0.77844
μ [Debye]			1.98841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69007296	Eh
Final Single Point Energy	-1825.70996228
Nuclear Repulsion	2455.98177111	Eh
Dispersion correction	-0.019889321	Eh

Report data

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