metazosulfuron_CONF57_gas

Title:	metazosulfuron_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429980
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF57_gas
Cl	-3.575244	0.622117	3.005203
S	-1.524416	-0.692577	-1.957800
O	-1.907917	2.551238	1.006399
O	0.782031	2.216289	0.629546
O	-1.390074	0.673036	-2.407201
O	-2.139543	-1.700118	-2.781306
O	-0.523538	-3.096724	-0.528563
O	3.422269	1.645547	-1.777563
O	5.783066	-1.202256	1.026976
N	-3.345568	-1.530112	-0.040872
N	-3.865461	-1.200501	1.128853
N	0.021119	-1.141355	-1.560422
N	-0.087684	1.158334	0.507995
N	1.590311	-2.331853	-0.334647
N	2.489072	-0.323403	-1.091118
N	3.685147	-1.771521	0.337374
C	-2.376466	-0.669891	-0.412071
C	-2.259411	0.277511	0.586736
C	-1.059720	3.698684	1.039407
C	-1.324517	1.393558	0.693719
C	0.319879	3.248264	1.469925
C	-3.226765	-0.121138	1.514638
C	-1.675690	4.708518	1.978559
C	-3.859081	-2.709136	-0.714548
C	0.290577	-2.247728	-0.798092
C	2.626440	-1.423707	-0.372492
C	3.504973	0.532612	-1.076632
C	4.693803	-0.913034	0.335662
C	4.666807	0.288487	-0.361116
C	2.247016	1.898888	-2.535835
C	5.825079	-2.429468	1.737047
H	-1.005926	4.109223	0.024920
H	0.296916	2.912940	2.515629
H	1.041567	4.061250	1.386549
H	-2.686233	4.965921	1.664344
H	-1.085399	5.624796	1.985158
H	-1.724026	4.323687	2.997487
H	-3.047774	-3.386138	-0.959372
H	-4.392288	-2.436544	-1.621079
H	-4.541401	-3.183260	-0.017765
H	0.740710	-0.406793	-1.583816
H	1.767763	-3.144350	0.236473
H	5.494715	0.980372	-0.353343
H	2.074726	1.126120	-3.286255
H	2.423492	2.846594	-3.037399
H	1.365575	1.987648	-1.902955
H	5.724263	-3.286774	1.070936
H	5.043439	-2.485706	2.495118
H	6.799269	-2.456623	2.217936

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	1.701661
S2	O6	1.439334
S2	N12	1.657706
S2	C17	1.765158
S2	O5	1.443921
O3	C19	1.427291
O3	C20	1.333547
O4	C21	1.408827
O4	N13	1.374935
O7	C25	1.206741
O8	C27	1.317865
O8	C30	1.421400
O9	C31	1.418455
O9	C28	1.322142
N10	C17	1.347935
N10	N11	1.321813
N10	C24	1.451769
N11	C22	1.312169
N12	C25	1.370334
N12	H41	1.028562
N13	C20	1.272627
N14	C25	1.382450
N14	H42	1.008870
N14	C26	1.378305
N15	C26	1.321349
N15	C27	1.328543
N16	C28	1.324534
N16	C26	1.321266
C17	C18	1.381625
C18	C20	1.459806
C18	C22	1.398462
C19	C23	1.510361
C19	H32	1.095728
C19	C21	1.513776
C21	H33	1.098393
C21	H34	1.090290
C23	H37	1.090250
C23	H36	1.089978
C23	H35	1.089121
C24	H39	1.086469
C24	H38	1.084661
C24	H40	1.084371
C27	C29	1.386152
C28	C29	1.389202
C29	H43	1.078980
C30	H45	1.086672
C30	H46	1.088739
C30	H44	1.090864
C31	H49	1.086756
C31	H48	1.090319
C31	H47	1.090340

Total SCF energy

	Value	Units
Total Energy	-2350.77979413	Eh
Nuclear Repulsion	3850.61726014	Eh
Electronic Energy	-6201.39705427	Eh
One Electron Energy	-10888.54979856	Eh
Two Electron Energy	4687.15274429	Eh
Potential Energy	-4694.24880245	Eh
Kinetic Energy	2343.46900832	Eh
Virial Ratio	2.00311964
Dispersion correction	-0.030643867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95494	-16.44713	1.50781
y	10.69689	-9.47557	1.22131
z	-0.21647	1.13441	0.91794
μ [Debye]			5.45612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77979413	Eh
Final Single Point Energy	-2350.810438
Nuclear Repulsion	3850.61726014	Eh
Dispersion correction	-0.030643867	Eh

Report data

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