propyrisulfuron_CONF14_gas

Title:	propyrisulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428028
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF14_gas
Cl	-4.918921	-0.499402	1.339229
S	-1.821413	-1.384740	-0.222510
O	-1.489579	-1.515938	-1.623620
O	-2.620738	-2.363944	0.458298
O	-1.018237	-0.567448	2.570232
O	3.427813	-1.908026	-1.676914
O	5.742707	-0.392577	2.053165
N	-1.995434	1.344847	-0.309605
N	-0.813657	1.497735	-0.887207
N	-3.942181	1.847156	0.642707
N	-0.328174	-1.223353	0.500384
N	1.199931	-0.666795	2.157851
N	2.297336	-1.285937	0.204590
N	3.467879	-0.532713	2.109502
C	-2.564283	0.160296	0.066966
C	-0.456518	2.720867	-1.148346
C	0.897866	2.937979	-1.759588
C	-2.865756	2.340793	0.059716
C	1.580730	1.703530	-2.334524
C	-1.279631	3.842123	-0.840785
C	-2.481558	3.658826	-0.233069
C	-3.761482	0.527832	0.659965
C	0.894176	1.137571	-3.569901
C	-0.135029	-0.815711	1.792086
C	2.364074	-0.840092	1.449470
C	3.447881	-1.449435	-0.440011
C	4.605766	-0.689592	1.450224
C	4.670315	-1.156654	0.141592
C	2.182284	-2.291013	-2.247108
C	5.696358	0.086583	3.388148
H	0.806737	3.704729	-2.535447
H	1.535621	3.382151	-0.987397
H	1.655949	0.934882	-1.562951
H	2.606202	1.984040	-2.585227
H	-0.929602	4.834073	-1.091612
H	-3.140466	4.473895	0.029246
H	0.752488	1.906521	-4.331716
H	1.498452	0.349461	-4.019940
H	-0.078982	0.708963	-3.334950
H	1.327440	-0.344119	3.105277
H	5.605316	-1.288666	-0.380467
H	2.417449	-2.663455	-3.240182
H	1.492716	-1.451010	-2.336482
H	1.700366	-3.082891	-1.672318
H	5.253757	-0.644077	4.065467
H	5.132945	1.016929	3.464257
H	6.730328	0.264207	3.671234
H	0.495921	-1.337139	-0.097204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.690052
S2	C15	1.738617
S2	N11	1.666849
S2	O3	1.445834
S2	O4	1.435709
O5	C24	1.202997
O6	C29	1.422372
O6	C26	1.319332
O7	C30	1.419127
O7	C27	1.320754
N8	C18	1.373232
N8	C15	1.366951
N8	N9	1.324234
N9	C16	1.300690
N10	C22	1.331753
N10	C18	1.319942
N11	C24	1.368200
N11	H48	1.024300
N12	C24	1.392149
N12	C25	1.373705
N12	H40	1.008957
N13	C26	1.328908
N13	C25	1.323993
N14	C27	1.324404
N14	C25	1.322312
C15	C22	1.385646
C16	C17	1.501703
C16	C20	1.424543
C17	C19	1.523391
C17	H32	1.095582
C17	H31	1.094608
C18	C21	1.403760
C19	C23	1.522440
C19	H34	1.092305
C19	H33	1.091697
C20	C21	1.359244
C20	H35	1.081388
C21	H36	1.080420
C23	H37	1.091660
C23	H38	1.090322
C23	H39	1.089010
C26	C28	1.385037
C27	C28	1.390982
C28	H41	1.078981
C29	H44	1.090733
C29	H43	1.090457
C29	H42	1.086375
C30	H46	1.090308
C30	H45	1.090193
C30	H47	1.086638

Total SCF energy

	Value	Units
Total Energy	-2238.46819248	Eh
Nuclear Repulsion	3568.51509397	Eh
Electronic Energy	-5806.98328645	Eh
One Electron Energy	-10168.22738839	Eh
Two Electron Energy	4361.24410194	Eh
Potential Energy	-4469.95303735	Eh
Kinetic Energy	2231.48484487	Eh
Virial Ratio	2.00312946
Dispersion correction	-0.029630105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.76640	-35.77881	2.98759
y	12.60555	-10.49070	2.11485
z	-17.26056	16.75072	-0.50984
μ [Debye]			9.39373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46819248	Eh
Final Single Point Energy	-2238.49782258
Nuclear Repulsion	3568.51509397	Eh
Dispersion correction	-0.029630105	Eh

Report data

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