pyrazophos_CONF89_gas

Title:	pyrazophos_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397730
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_CONF89_gas
S	2.789941	0.865481	-2.256957
P	3.133347	0.085855	-0.558456
O	2.297140	-1.287133	-0.194716
O	2.895069	0.974367	0.747897
O	4.598708	-0.487406	-0.377464
O	-4.289018	1.541646	0.135246
O	-5.683273	-0.190091	0.315729
N	-1.013718	-0.699960	0.034577
N	-2.249618	-2.717004	0.185035
N	0.234620	-0.235942	-0.064653
C	-1.075747	-2.086623	0.079488
C	-3.335813	-0.581682	0.179330
C	-2.120324	0.042774	0.077120
C	-3.353391	-2.020853	0.237297
C	0.966005	-1.331381	-0.094415
C	0.228884	-2.520079	-0.007073
C	-4.615501	-2.813653	0.358577
C	-4.565795	0.240669	0.218965
C	2.235836	2.248143	0.715226
C	5.126316	-0.986726	0.860582
C	-5.389089	2.455049	0.161756
C	3.228807	3.369198	0.516360
C	6.086384	0.010600	1.467063
C	-4.828616	3.851357	0.037793
H	-1.981548	1.112072	0.023643
H	0.590214	-3.532467	-0.013468
H	-5.291533	-2.627244	-0.474335
H	-4.356698	-3.868811	0.379910
H	-5.164794	-2.562007	1.264670
H	1.726554	2.332496	1.674996
H	1.477513	2.253124	-0.068163
H	5.638334	-1.916118	0.610419
H	4.328343	-1.235169	1.563694
H	-6.074512	2.231675	-0.658535
H	-5.945930	2.335251	1.093656
H	2.712379	4.328595	0.560409
H	3.711473	3.294751	-0.457308
H	3.996899	3.367305	1.289885
H	5.574620	0.925251	1.761761
H	6.880891	0.267745	0.767825
H	6.547521	-0.418654	2.356703
H	-4.285642	3.984130	-0.897556
H	-5.644888	4.573101	0.053829
H	-4.157814	4.089810	0.862915

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	1.900171
P2	O3	1.648225
P2	O5	1.583878
P2	O4	1.597745
O3	C15	1.335642
O4	C19	1.434629
O5	C20	1.435426
O6	C18	1.332725
O6	C21	1.430092
O7	C18	1.201530
N8	N10	1.335480
N8	C13	1.333432
N8	C11	1.388776
N9	C14	1.306014
N9	C11	1.336598
N10	C15	1.317496
C11	C16	1.377476
C12	C13	1.370331
C12	C14	1.440445
C12	C18	1.480097
C13	H25	1.079591
C14	C17	1.495380
C15	C16	1.401420
C16	H26	1.074956
C17	H28	1.086643
C17	H29	1.089061
C17	H27	1.088811
C19	H30	1.089790
C19	H31	1.090310
C19	C22	1.510729
C20	H32	1.090190
C20	C23	1.511360
C20	H33	1.092177
C21	H35	1.092182
C21	C24	1.509693
C21	H34	1.092052
C22	H37	1.089283
C22	H36	1.090450
C22	H38	1.090096
C23	H40	1.089173
C23	H41	1.090122
C23	H39	1.088731
C24	H42	1.089645
C24	H43	1.089712
C24	H44	1.089799

Total SCF energy

	Value	Units
Total Energy	-1825.68864329	Eh
Nuclear Repulsion	2477.14141727	Eh
Electronic Energy	-4302.83006056	Eh
One Electron Energy	-7430.29095825	Eh
Two Electron Energy	3127.46089769	Eh
Potential Energy	-3645.45245095	Eh
Kinetic Energy	1819.76380765	Eh
Virial Ratio	2.00325583
Dispersion correction	-0.020004270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84643	2.56895	-0.27747
y	17.37825	-16.31620	1.06205
z	11.92676	-10.48671	1.44005
μ [Debye]			4.60248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68864329	Eh
Final Single Point Energy	-1825.70864756
Nuclear Repulsion	2477.14141727	Eh
Dispersion correction	-0.020004270	Eh

Report data

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